4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(1,3-dioxo-3-phenoxy-2-phenylpropyl)amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-
- 中文别名：羧苄青霉素苯酯
- 中文释义：羧苄青霉素苯酯;苄非西林;卡非西林
- 英文别名：carfecillin;
Carfecilina [INN-Spanish];
Carfecilline;
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;
Carbenicillin phenyl;
Carfecilline [INN-French];
Carfecillinum;
Carfecillinum [INN-Latin];
Carbenicillin phenyl ester;
Carfecilina
- CAS No.：27025-49-6
- 分子式：C23H22N2O6S
- 分子量：454.53
- 精确分子量：454.12000
- PSA：141.80000
- InChI：The Key: NZDASSHFKWDBBU-KVMCETHSSA-N
- 分子结构式：
物化性质
- 密度：
- 1.44g/cm3
- 沸点：
- 770.9ºC at 760mmHg
- 闪点：
- 420ºC
- 折射率：
- 1.672
- 蒸汽压：
- 5.33E-25mmHg at 25°C
- 存储条件/存储方法：
- 库房低温通风干燥
安全信息
- 密度：
- 1.44g/cm3
- 沸点：
- 770.9ºC at 760mmHg
- 闪点：
- 420ºC
- 折射率：
- 1.672
- 蒸汽压：
- 5.33E-25mmHg at 25°C
- 存储条件/存储方法：
- 库房低温通风干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- ON9109000
- CHEMICAL NAME :
- Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3 .2.0)hept-6-yl)-2- phenyl-, 1-phenyl ester
- CAS REGISTRY NUMBER :
- 27025-49-6
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C23-H22-N2-O6-S
- MOLECULAR WEIGHT :
- 454.53
- WISWESSER LINE NOTATION :
- T45 ANV ESTJ CMVYR&VOR& F1 F1 GVQ
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 :
- 980 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ANTBAL Antibiotiki. (Moscow, USSR) V.1-29, 1956-84. For publisher information, see AMBIEH. Volume(issue)/page/year: 25,513,1980
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3924 mg/kg
- TOXIC EFFECTS :
- Blood - agranulocytosis Blood - thrombocytopenia
- REFERENCE :
- ANTBAL Antibiotiki. (Moscow, USSR) V.1-29, 1956-84. For publisher information, see AMBIEH. Volume(issue)/page/year: 25,513,1980
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 728 mg/kg
- TOXIC EFFECTS :
- Blood - agranulocytosis Blood - thrombocytopenia
- REFERENCE :
- ANTBAL Antibiotiki. (Moscow, USSR) V.1-29, 1956-84. For publisher information, see AMBIEH. Volume(issue)/page/year: 25,513,1980
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:2
3.氢键受体数量:7
4.可旋转化学键数量:7
5.互变异构体数量:4
6.拓扑分子极性表面积:138
7.重原子数量:32
8.表面电荷:0
9.复杂度:774
10.同位素原子数量:0
11.确定原子立构中心数量:3
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:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
