1H-Imidazole-1-acetonitrile,a-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-, (aE)-

物化性质

外观与性状：

淡黄色晶体

密度：

1.43 g/cm3

熔点：

141.50C

沸点：

477.6ºC at 760 mmHg

闪点：

242.6ºC

折射率：

1.725

蒸汽压：

0mmHg at 25°C

其它信息：

1.性状：淡黄色结晶。

2.熔点141.5℃。

安全信息

外观与性状：

淡黄色晶体

密度：

1.43 g/cm3

熔点：

141.50C

沸点：

477.6ºC at 760 mmHg

闪点：

242.6ºC

折射率：

1.725

蒸汽压：

0mmHg at 25°C

其它信息：

1.性状：淡黄色结晶。

2.熔点141.5℃。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

NI3393500

CHEMICAL NAME :

1H-Imidazole-1-acetonitrile, alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-, (E)-(+-)-

CAS REGISTRY NUMBER :

101530-10-3

LAST UPDATED :

199612

DATA ITEMS CITED :

17

MOLECULAR FORMULA :

C14-H10-Cl-N3-S2

MOLECULAR WEIGHT :

319.84

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

652 mg/kg

TOXIC EFFECTS :

Autonomic Nervous System - other (direct) parasympathomimetic Lungs, Thorax, or Respiration - respiratory depression Skin and Appendages - hair

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,195,1992

TYPE OF TEST :

LD - Lethal dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>5 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,195,1992

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1655 mg/kg

TOXIC EFFECTS :

Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - rigidity (including catalepsy) Behavioral - muscle contraction or spasticity

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,195,1992

TYPE OF TEST :

LD - Lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>5 gm/kg

TOXIC EFFECTS :

Behavioral - changes in motor activity (specific assay) Skin and Appendages - hair Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,195,1992

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2715 mg/kg

TOXIC EFFECTS :

Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,195,1992

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1743 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Skin and Appendages - hair Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,195,1992

TYPE OF TEST :

LD - Lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>5 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,195,1992

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

2 gm/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Liver - other changes Blood - normocytic anemia

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,137,1992 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

5040 mg/kg/4W-C

TOXIC EFFECTS :

Liver - other changes Endocrine - changes in spleen weight Skin and Appendages - dermatitis, other (after systemic exposure)

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,273,1992

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4550 mg/kg/26W-I

TOXIC EFFECTS :

Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 26,2439,1992

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

9100 mg/kg/26W-I

TOXIC EFFECTS :

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

REFERENCE :

KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 26,2417,1992

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

700 mg/kg/4W-C

TOXIC EFFECTS :

Liver - changes in liver weight Blood - normocytic anemia Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,137,1992 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

7875 mg/kg

SEX/DURATION :

male 63 day(s) pre-mating

TOXIC EFFECTS :

Reproductive - Fertility - male fertility index (e.g. # males impregnating females per # males exposed to fertile nonpregnant females)

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,353,1992

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

550 mg/kg

SEX/DURATION :

female 7-17 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 - Effects on Newborn - stillbirth

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,369,1992

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

550 mg/kg

SEX/DURATION :

female 7-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - live birth index (measured after birth) Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - behavioral

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,369,1992

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

2600 mg/kg

SEX/DURATION :

female 7-21 day(s) after conception lactating female 21 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,383,1992

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

1300 mg/kg

SEX/DURATION :

female 6-13 day(s) after conception

TOXIC EFFECTS :

Reproductive - Maternal Effects - other effects

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 43,395,1992

毒理学数据：

急性毒性LD₅₀雄、雌小鼠，雄、雌大鼠(mg/kg)：3224，2715，993，652口服；2158，1743，1655，2596腹腔注射；全部＞5000皮下注射。急性毒性LD₅₀大鼠致死量：＞5000mg/kg。

LD50(mg/kg)：雄小鼠,经口3224,腹腔注射2158,皮下注射>5000;雌小鼠,经口2715,腹腔注射1743,皮下
注射>5000;雄大鼠,经口993,腹腔注射1655,皮下注射>5000;雌大鼠,经口652,腹腔注射2596,皮下注射>5000.

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：88.56

2、 摩尔体积（cm³/mol）：223.0

3、 等张比容（90.2K）：619.3

4、 表面张力（dyne/cm）：59.4

5、 极化率（10-24cm3）：35.11

计算化学数据

1.疏水参数计算参考值（XlogP）:3.3

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积92.2

7.重原子数量:20

8.表面电荷:0

9.复杂度:445

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:1

13.确定化学键立构中心数量:1

14.不确定化学键立构中心数量:0

15.共价键单元数量:1