8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

物化性质

外观与性状：

白色晶体粉末

密度：

1.35 g/cm3

熔点：

161-164°C

沸点：

496.9ºC at 760 mmHg

闪点：

254.3ºC

存储条件/存储方法：

在密封的贮藏器内，并放置阴凉，干燥的地方保存

稳定性相关：

避免接触水，氧化物

其它信息：

1. 性状：未确定

2. 密度（g/cm³ 25 ℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：161-164

5. 沸点（ºC，14mmHg ）：未确定

6. 沸点（ºC,5.2kPa）：未确定

7. 折射率（°）：未确定

8. 闪点（℉）：未确定

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值（25℃）：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性(mg/mL，)：水：未确定

安全信息

外观与性状：

白色晶体粉末

密度：

1.35 g/cm3

熔点：

161-164°C

沸点：

496.9ºC at 760 mmHg

闪点：

254.3ºC

存储条件/存储方法：

在密封的贮藏器内，并放置阴凉，干燥的地方保存

稳定性相关：

避免接触水，氧化物

其它信息：

1. 性状：未确定

2. 密度（g/cm³ 25 ℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：161-164

5. 沸点（ºC，14mmHg ）：未确定

6. 沸点（ºC,5.2kPa）：未确定

7. 折射率（°）：未确定

8. 闪点（℉）：未确定

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值（25℃）：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性(mg/mL，)：水：未确定

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

NI2922190

CHEMICAL NAME :

4H-Imidazo(1,5-a)(1,4)benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl-

CAS REGISTRY NUMBER :

59467-70-8

LAST UPDATED :

199612

DATA ITEMS CITED :

21

MOLECULAR FORMULA :

C18-H13-Cl-F-N3

MOLECULAR WEIGHT :

325.79

WISWESSER LINE NOTATION :

T B576 BN DN HN GHJ C1 IR BF& LG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - child

DOSE/DURATION :

500 ug/kg

TOXIC EFFECTS :

Behavioral - excitement

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

74 ug/kg/1M-C

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

215 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

75 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 :

Intramuscular

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>50 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

500 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Behavioral - ataxia

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

50 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 :

Intramuscular

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>50 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

18200 mg/kg/13W-I

TOXIC EFFECTS :

Liver - changes in liver weight Biochemical - Metabolism (Intermediary) - other proteins

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

560 mg/kg/4W-I

TOXIC EFFECTS :

Blood - normocytic anemia Skin and Appendages - dermatitis, other (after systemic exposure) Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Multiple routes

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1820 mg/kg/13W-I

TOXIC EFFECTS :

Endocrine - changes in thymus weight Nutritional and Gross Metabolic - weight loss or decreased weight gain Biochemical - Metabolism (Intermediary) - other proteins

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

4095 mg/kg/13W-I

TOXIC EFFECTS :

Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

910 mg/kg/13W-I

TOXIC EFFECTS :

Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

DOSE :

220 mg/kg

SEX/DURATION :

female 7-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - other effects to embryo Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

DOSE :

520 mg/kg

SEX/DURATION :

female 17-21 day(s) after conception lactating female 21 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

55 mg/kg

SEX/DURATION :

female 11-21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intravenous

DOSE :

32500 ug/kg

SEX/DURATION :

female 6-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetal death

MUTATION DATA

TYPE OF TEST :

Sex chromosome loss and nondisjunction

TEST SYSTEM :

Rodent - hamster Embryo

DOSE/DURATION :

5 mg/L

REFERENCE :

MUTAEX Mutagenesis. (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1986- Volume(issue)/page/year: 3,23,1988

生态数据：

对水是稍微危害的，若无政府许可，勿将材料排入周围环境。

MSDS

Section 1. Chemical Product and Company Identification
Midazolam
Common Name/
Trade Name
Manufacturer
Commercial Name(s)
Synonym
Chemical Name
Chemical Family
Midazolam
Section 4. First Aid Measures
Eye ContactCheck for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at
least 15 minutes. Get medical attention.
Skin ContactIn case of contact, immediately flush skin with plenty of water. Cover the irritated skin with an emollient. Remove
contaminated clothing and shoes. Wash clothing before reuse. Thoroughly clean shoes before reuse. Get
medical attention.
Serious Skin ContactWash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek immediate
medical attention.
InhalationIf inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get
medical attention.
Serious InhalationNot available.
IngestionDo NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an
unconscious person. If large quantities of this material are swallowed, call a physician immediately. Loosen tight
clothing such as a collar, tie, belt or waistband.
Serious IngestionNot available.
Section 5. Fire and Explosion Data
Flammability of the Product May be combustible at high temperature.
Auto-Ignition Temperature Not available.
Flash PointsNot available.
Flammable LimitsNot available.
Products of CombustionNot available.
Fire Hazards in Presence of Slightly flammable to flammable in presence of open flames and sparks, of heat.
Various SubstancesNon-flammable in presence of shocks.
Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
of Various SubstancesRisks of explosion of the product in presence of static discharge: Not available.
Fire Fighting MediaSMALL FIRE: Use DRY chemical powder.
and InstructionsLARGE FIRE: Use water spray, fog or foam. Do not use water jet.
Special Remarks onNot available.
Fire Hazards
Special Remarks on Explosion Not available.
Hazards
Section 6. Accidental Release Measures
Small SpillUse appropriate tools to put the spilled solid in a convenient waste disposal container. Finish cleaning by
spreading water on the contaminated surface and dispose of according to local and regional authority
requirements.
Large SpillUse a shovel to put the material into a convenient waste disposal container. Finish cleaning by spreading water
on the contaminated surface and allow to evacuate through the sanitary system.
Midazolam
Section 7. Handling and Storage
PrecautionsKeep away from heat. Keep away from sources of ignition. Ground all equipment containing material. Do not
ingest. Do not breathe dust. Wear suitable protective clothing. In case of insufficient ventilation, wear suitable
respiratory equipment. If ingested, seek medical advice immediately and show the container or the label. Avoid
contact with skin and eyes.
StorageKeep container tightly closed. Keep container in a cool, well-ventilated area. Sensitive to light. Store in
light-resistant containers.
Section 8. Exposure Controls/Personal Protection
Engineering ControlsUse process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below
recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
airborne contaminants below the exposure limit.
Personal ProtectionSplash goggles. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent.
Gloves.
Personal Protection in Case of Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used
a Large Spillto avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist
BEFORE handling this product.
Exposure LimitsNot available.
Section 9. Physical and Chemical Properties
Physical state and appearance Solid.OdorNot available.
Not available.
Taste
Molecular WeightNot available.
Not available.
Color
Not available.
pH (1% soln/water)
Boiling PointNot available.
Melting PointNot available.
Critical TemperatureNot available.
Specific GravityNot available.
Not applicable.
Vapor Pressure
Vapor DensityNot available.
Not available.
Volatility
Odor ThresholdNot available.
Water/Oil Dist. Coeff.Not available.
Ionicity (in Water)Not available.
Dispersion PropertiesNot available.
SolubilityNot available.
Section 10. Stability and Reactivity Data
StabilityThe product is stable.
Instability TemperatureNot available.
Conditions of InstabilityExcess heat, incompatibles
Incompatibility with variousNot available.
substances
CorrosivityNot available.
Midazolam
Special Remarks onLight Sensitive.
ReactivityNo other information found at this time
Special Remarks onNot available.
Corrosivity
PolymerizationWill not occur.
Section 11. Toxicological Information
Routes of EntryInhalation. Ingestion.
Toxicity to AnimalsAcute oral toxicity (LD50): 215 mg/kg [Rat].
Chronic Effects on Humans Not available.
Other Toxic Effects onHazardous in case of skin contact (irritant), of ingestion, of inhalation.
Humans
Special Remarks onLowest Published Lethal Dose:
Toxicity to AnimalsLDL [Mouse] - Route: Oral; Dose: 500 mg/kg
Special Remarks onMay cause adverse reproductive effects (fetotoxicity and fetal effects and effects on newborns regarding growth
Chronic Effects on Humans
(reduced weight) and behavioral alterations) based on animal data.
May affect genetic material (mutagenic) based on animal data.
Special Remarks on otherAcute Potential Health Effects:
Toxic Effects on HumansSkin: May cause skin irritation.
Eyes: Dust may cause eye irritation.
Inhalation: Dust may cause respiratory tract irritation.
Ingestion: May be harmful if swallowed. May cause gastrointestinal tract irritation. May also affect behavior
(somnolence or general depressed activity, ataxia, sedation), respiration (respiratory depression), liver, blood, and
metabolism.
Section 12. Ecological Information
EcotoxicityNot available.
BOD5 and CODNot available.
Products of BiodegradationPossibly hazardous short term degradation products are not likely. However, long term degradation products may
arise.
Toxicity of the ProductsNot available.
of Biodegradation
Special Remarks on theNot available.
Products of Biodegradation
Section 13. Disposal Considerations
Waste DisposalWaste must be disposed of in accordance with federal, state and local environmental
control regulations.
Section 14. Transport Information
DOT ClassificationNot a DOT controlled material (United States).
IdentificationNot applicable.
Special Provisions forNot applicable.
Transport
Midazolam
DOT (Pictograms)
Section 15. Other Regulatory Information and Pictograms
Federal and StateNo products were found.
Regulations
California prop. 65: This product contains the following ingredients for which the State of California has found
California
to cause cancer which would require a warning under the statute: No products were found.
Proposition 65
Warnings
California prop. 65: This product contains the following ingredients for which the State of California has found
to cause birth defects which would require a warning under the statute: No products were found.
Other RegulationsOSHA: Hazardous by definition of Hazard Communication Standard (29 CFR 1910.1200).
EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances.
WHMIS (Canada) Not controlled under WHMIS (Canada).
Other Classifications
DSCL (EEC)R22- Harmful if swallowed.S26- In case of contact with eyes, rinse
R36/38- Irritating to eyes and skin.immediately with plenty of water and seek
medical advice.
S37- Wear suitable gloves.
S46- If swallowed, seek medical advice
immediately and show this container or label.
Health Hazard
HMIS (U.S.A.)2 National Fire Protection
1 Flammability
1 Association (U.S.A.)
Fire Hazard
2 0 Reactivity
Health
Reactivity
0
Specific hazard
Personal Protection
E
WHMIS (Canada)
(Pictograms)
DSCL (Europe)
(Pictograms)
TDG (Canada)
(Pictograms)
ADR (Europe)
(Pictograms)
Protective Equipment
Gloves.
Midazolam
Lab coat.
Dust respirator. Be sure to use an
approved/certified respirator or
equivalent.
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:0

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积30.2

7.重原子数量:23

8.表面电荷:0

9.复杂度:471

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