4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-
- 中文别名：氯唑西林
- 中文释义：氯唑西林;氯苯西林
- 英文别名：cloxacillin;
3-dimethyl-7-oxo-thyl-4-isoxazolecarboxamido);
MCIPC;
CLOXACILLIN;
methocillins;
brl1621;
6-<5-Methyl-3-(2-chlor-phenyl)-isoxazolyl-(4)-formamino>-penicillansaeure;
Syntarpen;
xo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid;
Orbenin Extra Dry Cow;
[3-(o-chlorophenyl)-5-methyl-4-isoxazolyl]penicillin;
Cloxacillin (base and/or unspecified salts);
[5-methyl-3-(o-chlorophenyl)-4-isoxazolyl]penicillin
- CAS No.：61-72-3
- 分子式：C19H18ClN3O5S
- 分子量：435.88
- 精确分子量：435.06600
- PSA：138.04000
- MDL：MFCD00150735
- InChI：InChI=1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
- 分子结构式：
物化性质
- 外观与性状：
- 白色至灰白色自由流动结晶粉末
- 密度：
- 1.56g/cm3
- 沸点：
- 689.7ºC at 760 mmHg
- 闪点：
- 370.9ºC
- 折射率：
- 1.685
安全信息
- 外观与性状：
- 白色至灰白色自由流动结晶粉末
- 密度：
- 1.56g/cm3
- 沸点：
- 689.7ºC at 760 mmHg
- 闪点：
- 370.9ºC
- 折射率：
- 1.685
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH8720000
- CHEMICAL NAME :
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(3-(o-chlorophenyl)-S-methyl-4- isoxazolecarboxamido)-3,3-dimethyl-7-oxo-
- CAS REGISTRY NUMBER :
- 61-72-3
- LAST UPDATED :
- 199709
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C19-H18-Cl-N3-O5-S
- MOLECULAR WEIGHT :
- 435.91
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 429 mg/kg/10D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - interstitial nephritis Blood - eosinophilia
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 200 mg/kg/5D-I
- TOXIC EFFECTS :
- Liver - jaundice, other or unclassified Liver - liver function tests impaired
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - child
- DOSE/DURATION :
- 5600 mg/kg/5W-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - interstitial nephritis Nutritional and Gross Metabolic - body temperature increase
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intracerebral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 8100 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 7 gm/kg/4W-I
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - changes in lung weight Liver - changes in liver weight Endocrine - hypoglycemia
MUTATION DATA
- TYPE OF TEST :
- Sister chromatid exchange
- TEST SYSTEM :
- Human Lymphocyte
- DOSE/DURATION :
- 400 mg/L
- REFERENCE :
- BSIBAC Bolletino della Societe Italiana di Biologia Sperimentale. (Casa Editrice Idelson, Via A. de Gasperi, 55, 80133 Naples, Italy) V.2- 1927- Volume(issue)/page/year: 60,2143,1984
- 毒理学数据：
1、急性毒性：男人经口TDLo：429mg/kg/10D-I；女人经口TDLo：200mg/kg/5D-I；小孩经口TDLo：5600mg/kg/5W-I；小鼠经脑 LD50：8100ug/kg
分子结构与计算化学数据
分子结构数据
五、分子性质数据：
1、 摩尔折射率：106.15
2、 摩尔体积（m3/mol）：279.2
3、 等张比容（90.2K）：833.1
4、 表面张力（dyne/cm）：79.2
5、 极化率（10-24cm3）：42.08
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:4
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:29
8.表面电荷:0
9.复杂度:722
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: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
