2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-,(4S,4aR,5S,5aR,6S,12aS)-

物化性质

外观与性状：

淡黄色至黄褐色的,结晶粉末

密度：

1.634 g/cm3 (20ºC)

熔点：

183 °C

沸点：

817.08ºC at 760 mmHg

闪点：

447.954ºC

水溶解性：

0.2 g/L

折射率：

1.749

存储条件/存储方法：

库房低温,通风,干燥

稳定性相关：

与强氧化剂、强碱、强酸、胺类、铜反应。

其它信息：

1. 性状：无色液体

2. 密度（g/mL,25℃）0.992

3. 相对蒸汽密度（g/mL,空气=1）：3.06

4. 熔点（ºC）：-93

5. 沸点（ºC,常压）：120

6. 沸点（ºC,0.3mmHg）：未确定

7. 折射率(n20/D)：1.394（lit.）

8. 闪点（ºC）：24

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：425

11. 蒸气压（mmHg,40ºC）：未确定

12. 饱和蒸气压（kPa,15.8ºC）：1.33

13. 燃烧热（KJ/mol）：1788.6

14. 临界温度（ºC）：344.7

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：11.0

18. 爆炸下限（%,V/V）：2.2

19. 溶解性：微溶于水，，溶于醇、醚

安全信息

外观与性状：

淡黄色至黄褐色的,结晶粉末

密度：

1.634 g/cm3 (20ºC)

熔点：

183 °C

沸点：

817.08ºC at 760 mmHg

闪点：

447.954ºC

水溶解性：

0.2 g/L

折射率：

1.749

存储条件/存储方法：

库房低温,通风,干燥

稳定性相关：

与强氧化剂、强碱、强酸、胺类、铜反应。

其它信息：

1. 性状：无色液体

2. 密度（g/mL,25℃）0.992

3. 相对蒸汽密度（g/mL,空气=1）：3.06

4. 熔点（ºC）：-93

5. 沸点（ºC,常压）：120

6. 沸点（ºC,0.3mmHg）：未确定

7. 折射率(n20/D)：1.394（lit.）

8. 闪点（ºC）：24

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：425

11. 蒸气压（mmHg,40ºC）：未确定

12. 饱和蒸气压（kPa,15.8ºC）：1.33

13. 燃烧热（KJ/mol）：1788.6

14. 临界温度（ºC）：344.7

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：11.0

18. 爆炸下限（%,V/V）：2.2

19. 溶解性：微溶于水，，溶于醇、醚

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

QI7875000

CHEMICAL NAME :

2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5, 6,10,12,12a- hexahydroxy-6-methyl-1,11-dioxo-, (4S-(4-alpha,4a-alpha,5-alpha,5a-alpha,6-beta,12a-alp ha))-

CAS REGISTRY NUMBER :

79-57-2

BEILSTEIN REFERENCE NO. :

2714587

LAST UPDATED :

199707

DATA ITEMS CITED :

28

MOLECULAR FORMULA :

C22-H24-N2-O9

MOLECULAR WEIGHT :

460.48

WISWESSER LINE NOTATION :

L E6 C666 BV FV CU GUTTT&J DQ EQ GVZ HQ IN1&1 KQ MQ M1 RQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

114 mg/kg/4D

TOXIC EFFECTS :

Blood - hemorrhage Skin and Appendages - dermatitis, other (after systemic exposure)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Parenteral

SPECIES OBSERVED :

Human - infant

DOSE/DURATION :

136 mg/kg

TOXIC EFFECTS :

Musculoskeletal - changes in teeth and supporting structures

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4800 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

260 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2240 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

5706 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

700 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

140 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

220 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal) Lungs, Thorax, or Respiration - other changes

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

2250 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

6 gm/kg/30D-I

TOXIC EFFECTS :

Gastrointestinal - other changes Kidney, Ureter, Bladder - other changes in urine composition Immunological Including Allergic - decreased immune response

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

160 mg/kg/12D-I

TOXIC EFFECTS :

Immunological Including Allergic - decrease in cellular immune response Immunological Including Allergic - hypersensitivity delayed

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

420 mg/kg

SEX/DURATION :

female 1-39 week(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - other postnatal measures or effects

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

1 gm/kg

SEX/DURATION :

female 6-10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

1 gm/kg

SEX/DURATION :

female 6-10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - eye/ear Reproductive - Specific Developmental Abnormalities - urogenital system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

DOSE :

800 mg/kg

SEX/DURATION :

female 10-14 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - cytological changes (including somatic cell genetic material) Reproductive - Effects on Embryo or Fetus - other effects to embryo

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Parenteral

DOSE :

800 mg/kg

SEX/DURATION :

female 12-14 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - Central Nervous System

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

643 mg/kg

SEX/DURATION :

female 18-48 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - body wall

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

643 mg/kg

SEX/DURATION :

female 18-48 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - gastrointestinal system Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Specific Developmental Abnormalities - other developmental abnormalities

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

789 mg/kg

SEX/DURATION :

female 10-28 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

MUTATION DATA

TEST SYSTEM :

Rodent - rat

DOSE/DURATION :

80 mg/kg/8D

REFERENCE :

JOURAA Journal of Urology. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1917- Volume(issue)/page/year: 112,348,1974 *** REVIEWS *** TOXICOLOGY REVIEW AJMEAZ American Journal of Medicine. (Technical Pub., 875 Third Ave., New York, NY 10022) V.1- 1946- Volume(issue)/page/year: 38,409,1965 TOXICOLOGY REVIEW CRTXB2 CRC Critical Reviews in Toxicology. (CRC Press, Inc., 2000 Corporate Blvd., NW, Boca Raton, FL 33431) V.1- 1971- Volume(issue)/page/year: 2,159,1973 TOXICOLOGY REVIEW ADTEAS Advances in Teratology. (New York, NY) V.1-5, 1966-72. Discontinued. Volume(issue)/page/year: 2,239,1967 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84638 No. of Facilities: 537 (estimated) No. of Industries: 5 No. of Occupations: 14 No. of Employees: 3836 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84638 No. of Facilities: 478 (estimated) No. of Industries: 3 No. of Occupations: 7 No. of Employees: 10418 (estimated) No. of Female Employees: 7548 (estimated)

毒理学数据：

1、急性毒性：大鼠经口LD50：720mg/kg；大鼠经吸入LC50：1456mg/m³/6H；

MSDS

Name:	Oxytetracycline Material Safety Data Sheet
Synonym:	Hydrocyclin; Tetramine; Tetran Hydrochloride; Tetramycin Hydrochloride
CAS:	79-57-2

Section 1 - Chemical Product   MSDS Name:Oxytetracycline Material Safety Data Sheet
Synonym:Hydrocyclin; Tetramine; Tetran Hydrochloride; Tetramycin Hydrochloride
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
79-57-2	Oxytetracycline	100	201-212-8

Hazard Symbols: XN
Risk Phrases: 63
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Possible risk of harm to the unborn child.Light sensitive.
Potential Health Effects
Eye:
May cause eye irritation and possible burns.
Skin:
May cause skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause an anticoagulant effect in the blood.
Inhalation:
Dust is irritating to the respiratory tract. May cause respiratory tract irritation.
Chronic:
May cause reproductive and fetal effects. Chronic exposure may cause blood effects.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Substance is noncombustible. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Use water spray to reduce vapors or pert vapor cloud drift.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Store protected from light.
Storage:
Store in a cool, dry place. Do not store in direct sunlight. Keep from freezing. Keep container closed when not in use. Store below 40C.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 79-57-2: Russia: 0.1 mg/m3 TWA Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions. A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystalline powder
Color: pale yellow to tan
Odor: None reported.
pH: 6.5 approx.
Vapor Pressure: Negligible.
Viscosity: Negligible.
Boiling Point: Decomposes
Freezing/Melting Point: 183 deg C dec
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature: > 183 deg C
Solubility in water: Slightly soluble.
Specific Gravity/Density: 1.634@ 20C
Molecular Formula: C22H24N2O9
Molecular Weight: 460.39
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. Darkens and decomposes on exposure to light.
Conditions to Avoid:
Incompatible materials, light, acids, strong oxidants.
Incompatibilities with Other Materials:
Acidic conditions, strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 79-57-2: QI7875000 LD50/LC50:
CAS# 79-57-2: Oral, mouse: LD50 = 2240 mg/kg; Oral, mouse: LD50 = 5706 mg/kg; Oral, rat: LD50 = 4800 mg/kg; Oral, rat: LD50 = 5063 mg/kg.
Carcinogenicity:
Oxytetracycline - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 63 Possible risk of harm to the unborn child.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 79-57-2: No information available.
Canada
CAS# 79-57-2 is listed on Canada's DSL List.
CAS# 79-57-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79-57-2 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:7

3.氢键受体数量:10

4.可旋转化学键数量:2

5.互变异构体数量:168

6.拓扑分子极性表面积202

7.重原子数量:33

8.表面电荷:0

9.复杂度:1000

10.同位素原子数量:0

11.确定原子立构中心数量:6

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1