4-Thiazolidinecarboxylicacid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-, (2R,4R)-
- 中文别名：伦唑普利
- 中文释义：伦唑普利
- 英文别名：Rentiapril;
Fentiapril;
SA-446;
Prescrin;
DE-040
- CAS No.：80830-42-8
- 分子式：C13H15NO4S2
- 分子量：313.41
- 精确分子量：313.04400
- PSA：141.94000
- InChI：The Key: BSHDUMDXSRLRBI-QHGLUPRGSA-N
- 分子结构式：
物化性质
- 密度：
- 1.451g/cm3
- 沸点：
- 553.7ºC at 760 mmHg
- 闪点：
- 288.7ºC
- 折射率：
- 1.66
安全信息
- 密度：
- 1.451g/cm3
- 沸点：
- 553.7ºC at 760 mmHg
- 闪点：
- 288.7ºC
- 折射率：
- 1.66
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XJ5426550
- CHEMICAL NAME :
- 4-Thiazolidinecarboxylic acid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-, (2R-cis)-
- CAS REGISTRY NUMBER :
- 80830-42-8
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 13
- MOLECULAR FORMULA :
- C13-H15-N-O4-S2
- MOLECULAR WEIGHT :
- 313.41
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 :
- 8290 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 921 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1369 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 884 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 8050 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1 gm/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2213 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 946 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 200 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Behavioral - ataxia Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,235,1986 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 13 gm/kg/30D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - other changes in urine composition Endocrine - changes in spleen weight 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: 31,245,1986
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 39 gm/kg/13W-I
- TOXIC EFFECTS :
- Liver - changes in liver weight Kidney, Ureter, Bladder - other changes in urine composition 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: 31,245,1986
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 18720 mg/kg/2Y-I
- TOXIC EFFECTS :
- Blood - other changes
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,321,1986 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2700 mg/kg
- SEX/DURATION :
- female 17-22 day(s) after conception lactating female 21 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 37,164,1987
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）:1.3
2.氢键供体数量:3
3.氢键受体数量:6
4.可旋转化学键数量:4
5.互变异构体数量:3
6.拓扑分子极性表面积:104
7.重原子数量:20
8.表面电荷:0
9.复杂度:379
10.同位素原子数量:0
11.确定原子立构中心数量:2
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
