4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)-
- 中文别名：克拉维酸
- 中文释义：克拉维酸;(Z)-(2R,5R)-3-(2-羟基亚乙烯基)-7-氧代-4-氧杂-L-氮杂双环[3.2.0]庚烷-2-羧酸;(2R,3Z,5R)-3-(2-羟基亚乙基)-7-氧代-4-氧杂-1-氮杂双环[3.2.0]庚烷-2-羧酸
- 英文别名：(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;
Acid clavulanico;
Acide clavulanique;
Clavulanate;
acidum clavulanicum;
Sodium Clavulanate;
Clavulansaeure;
CLAVULANIC ACID
- CAS No.：58001-44-8
- 分子式：C8H9NO5
- 分子量：199.16
- 精确分子量：199.04800
- PSA：87.07000
- InChI：The Key: HZZVJAQRINQKSD-PBFISZAISA-N
- 分子结构式：
物化性质
- 外观与性状：
- 白色至灰白色粉末
- 密度：
- 1.65 g/cm3
- 沸点：
- 545.8ºC at 760 mmHg
- 闪点：
- 283.9ºC
- 折射率：
- 1.644
- 稳定性相关：
克拉维酸钠(Sodium Clavulanate)：C8H8NNaO5。白色针状结晶，熔点68℃，[α]D20+47.1°(C=1，水)。
克拉维酸钾(Potassium Clavulanate)：C8H8KNO5。无色针状结晶，易溶于水，但水溶液不稳定。
安全信息
- 外观与性状：
- 白色至灰白色粉末
- 密度：
- 1.65 g/cm3
- 沸点：
- 545.8ºC at 760 mmHg
- 闪点：
- 283.9ºC
- 折射率：
- 1.644
- 稳定性相关：
克拉维酸钠(Sodium Clavulanate)：C8H8NNaO5。白色针状结晶，熔点68℃，[α]D20+47.1°(C=1，水)。
克拉维酸钾(Potassium Clavulanate)：C8H8KNO5。无色针状结晶，易溶于水，但水溶液不稳定。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- RN6802500
- CHEMICAL NAME :
- 4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R-(2-alpha,3Z,5-alpha))-
- CAS REGISTRY NUMBER :
- 58001-44-8
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C8-H9-N-O5
- MOLECULAR WEIGHT :
- 199.18
- WISWESSER LINE NOTATION :
- T45 ANV EOYTJ FU2Q GVQ
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 :
- 7936 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,590,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1399 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,590,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1393 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,590,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 4526 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,590,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1531 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,590,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2185 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,590,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 4 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 85GDA2 "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980- Volume(issue)/page/year: 4(1),129,1980
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：43.56
2、 摩尔体积（cm3/mol）：120.2
3、 等张比容（90.2K）：362.1
4、 表面张力（dyne/cm）：82.2
5、 极化率（10-24cm3）：17.26
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:5
4.可旋转化学键数量:2
5.互变异构体数量:2
6.拓扑分子极性表面积87.1
7.重原子数量:14
8.表面电荷:0
9.复杂度:324
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:1
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
