- 中文别名：伊波格雷
- 中文释义：伊波格雷;依布格雷:CV-4151;(E)-7-苯基-7-(3-吡啶基)-6-戊烯酸
- 英文别名：(E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid;
(E)-7-Phenyl-7-(3-pyridyl)-6-heptenoic acid;
(E)-7-phenyl-7-(3-pyridinyl)-6-heptenoic acid;
Isbogrel;
(6E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid;
Isbogrelum [INN-Latin];
CV 4151;
(E)-7-phenyl-7-(pyridin-3-yl)-6-heptenoic acid - cas No.：89667-40-3
- 分子式：C18H19NO2
- 分子量：281.35
- 精确分子量：281.14200
- PSA：50.19000
- InChI：The Key: UWPBQLKEHGGKKD-GZTJUZNOSA-N
- 分子结构式：
物化性质
- 密度：
- 1.122g/cm3
- 沸点：
- 481.7ºC at 760 mmHg
- 闪点：
- 245.1ºC
- 折射率：
- 1.579
安全信息
- 密度：
- 1.122g/cm3
- 沸点：
- 481.7ºC at 760 mmHg
- 闪点：
- 245.1ºC
- 折射率：
- 1.579
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- MJ9681233
- CHEMICAL NAME :
- 6-Heptenoic acid, 7-phenyl-7-(3-pyridinyl)-, (E)-
- CAS REGISTRY NUMBER :
- 89667-40-3
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C18-H19-N-O2
- MOLECULAR WEIGHT :
- 281.38
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 :
- >2 gm/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 354 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 830 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 320 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 9100 mg/kg/13W-I
- TOXIC EFFECTS :
- Liver - changes in liver weight Endocrine - hypoglycemia Blood - normocytic anemia
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1103,1995
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 36400 mg/kg/52W-C
- TOXIC EFFECTS :
- Liver - changes in liver weight Endocrine - hypoglycemia Biochemical - Metabolism (Intermediary) - lipids including transport
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1141,1995
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 27 gm/kg/13W-I
- TOXIC EFFECTS :
- Liver - changes in liver weight Blood - normocytic anemia
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1123,1995
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 36400 mg/kg/52W-I
- TOXIC EFFECTS :
- Liver - other changes Liver - changes in liver weight Blood - normocytic anemia
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1157,1995 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 3600 mg/kg
- SEX/DURATION :
- female 6-17 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - other effects Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1171,1995
海关数据
中国海关编码：2933399090
- 概述：
- 2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：83.36
2、 摩尔体积（cm3/mol）：250.7
3、 等张比容（90.2K）：659.8
4、 表面张力（dyne/cm）：47.9
5、 极化率（10-24cm3）：33.05
计算化学数据
1.疏水参数计算参考值（XlogP）:4
2.氢键供体数量:1
3.氢键受体数量:3
4.可旋转化学键数量:7
5.互变异构体数量:无
6.拓扑分子极性表面积50.2
7.重原子数量:21
8.表面电荷:0
9.复杂度:345
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:1
14.不确定化学键立构中心数量:0
15.共价键单元数量:1