1,2-Benzenediol,4-(2-aminoethyl)-

物化性质

密度：

1.247g/cm3

熔点：

218-220ºC

沸点：

337.7ºC at 760mmHg

闪点：

158ºC

存储条件/存储方法：

库房低温,通风,干燥

稳定性相关：

多巴胺游离基在棱状结晶。对氧极敏感，遇氧很快自动氧化变色。

其它信息：

安全信息

密度：

1.247g/cm3

熔点：

218-220ºC

沸点：

337.7ºC at 760mmHg

闪点：

158ºC

存储条件/存储方法：

库房低温,通风,干燥

稳定性相关：

多巴胺游离基在棱状结晶。对氧极敏感，遇氧很快自动氧化变色。

其它信息：

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

UX1088000

CHEMICAL NAME :

Pyrocatechol, 4-(2-aminoethyl)-

CAS REGISTRY NUMBER :

51-61-6

LAST UPDATED :

199806

DATA ITEMS CITED :

21

MOLECULAR FORMULA :

C8-H11-N-O2

MOLECULAR WEIGHT :

153.20

WISWESSER LINE NOTATION :

Z2R CQ DQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

163 mg/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - other changes Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Nutritional and Gross Metabolic - dehydration

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

950 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Lungs, Thorax, or Respiration - respiratory stimulation Blood - hemorrhage

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

59 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Lungs, Thorax, or Respiration - respiratory stimulation Blood - hemorrhage

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intracervical

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

74 mg/kg

TOXIC EFFECTS :

Behavioral - changes in motor activity (specific assay)

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

1120 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 :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

9 gm/kg/30D-C

TOXIC EFFECTS :

Blood - normocytic anemia Blood - changes in spleen Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

10920 mg/kg/26W-I

TOXIC EFFECTS :

Blood - changes in spleen Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

DOSE :

120 ug/kg

SEX/DURATION :

lactating female 2 hour(s) post-birth

TOXIC EFFECTS :

Reproductive - Maternal Effects - other effects

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

70 mg/kg

SEX/DURATION :

female 1-7 day(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 :

300 mg/kg

SEX/DURATION :

female 30 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Maternal Effects - ovaries, fallopian tubes

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

100 mg/kg

SEX/DURATION :

female 10-14 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - other postnatal measures or effects

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

100 mg/kg

SEX/DURATION :

female 10-14 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - eye/ear

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intramuscular

DOSE :

70 mg/kg

SEX/DURATION :

female 1-7 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - other postnatal measures or effects

TYPE OF TEST :

Micronucleus test

MUTATION DATA

TYPE OF TEST :

DNA damage

TEST SYSTEM :

Mammal - species unspecified Lymphocyte

DOSE/DURATION :

1 mg/L

REFERENCE :

MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 124,9,1983 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3655 No. of Facilities: 50 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 8422 (estimated) No. of Female Employees: 7695 (estimated)

毒理学数据：

腹腔- 大鼠 LD50: 163 毫克/ 公斤; 腹腔- 小鼠 LD50: 950 毫克/ 公斤。

MSDS

Name:	3-Hydroxytyramine hydrobromide 99% Material Safety Data Sheet
Synonym:
CAS:	51-61-6

Section 1 - Chemical Product   MSDS Name:3-Hydroxytyramine hydrobromide 99% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
51-61-6	3-hydroxytyramine hydrobromide, 99%	99	200-110-0

Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately.
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.
Extinguishing Media:
Use agent most appropriate to extinguish fire.
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.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 51-61-6: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: grey
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: @ 760.00mm Hg
Freezing/Melting Point: 218.00 - 220.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H11NO2.HBr
Molecular Weight: 234.10
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Not available.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 51-61-6: UX1088000 LD50/LC50:
Not available.
Carcinogenicity:
3-hydroxytyramine hydrobromide, 99% - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 51-61-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51-61-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51-61-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：43.10

2、 摩尔体积（cm³/mol）：122.7

3、 等张比容（90.2K）：342.9

4、 表面张力（dyne/cm）：60.8

5、 极化率（10-24cm3）：17.08

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:3

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:18

6.拓扑分子极性表面积66.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:119

10.同位素原子数量:0

11.确定原子立构中心数量:0

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