5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7R)-
- 中文别名：头孢噻吩
- 中文释义：头孢噻吩;6R,7R)-3-[(乙酰氧基)甲基]-7-[2-(2-噻吩基)乙酰氨基]-8-氧代-5-硫杂-1-氮杂双环[4.2.0]辛-2-烯-2-甲酸;头孢噻吩酸
- 英文别名：5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7R)-;
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-, acetate (ester) (8CI);
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)- (9CI);
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R-trans)-;
(6R,7R)-3-[(Acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
3-(Acetoxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid;
7-(2-Thienylacetamido)cephalosporanic acid;
7-(Thiophene-2-acetamido)cephalosporin;
7-[2-(2-Thienyl)acetylamido]cephalosporanic acid;
CT;
Cefalotin;
Cephalothin;
Cephalotin
- CAS No.：153-61-7
- 分子式：C16H16N2O6S2
- 分子量：396.43
- 精确分子量：396.04498
- PSA：166.55000
- InChI：InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m0/s1
- 分子结构式：
物化性质
- 外观与性状：
- 白色晶体粉末
- 密度：
- 1.56 g/cm3
- 熔点：
- 160-161ºC
- 沸点：
- 757.2ºC at 760 mmHg
- 闪点：
- 411.8ºC
- 水溶解性：
- 158 MG/L
- 折射率：
- 1.675
- 蒸汽压：
- 4.25E-24mmHg at 25°C
- 存储条件/存储方法：
- 库房低温通风干燥
安全信息
- 外观与性状：
- 白色晶体粉末
- 密度：
- 1.56 g/cm3
- 熔点：
- 160-161ºC
- 沸点：
- 757.2ºC at 760 mmHg
- 闪点：
- 411.8ºC
- 水溶解性：
- 158 MG/L
- 折射率：
- 1.675
- 蒸汽压：
- 4.25E-24mmHg 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 :
- XI0388000
- CHEMICAL NAME :
- 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-(2-(2- thienyl)acetamido)-, acetate (ester)
- CAS REGISTRY NUMBER :
- 153-61-7
- LAST UPDATED :
- 199707
- DATA ITEMS CITED :
- 17
- MOLECULAR FORMULA :
- C16-H16-N2-O6-S2
- MOLECULAR WEIGHT :
- 396.46
- WISWESSER LINE NOTATION :
- T46 ANV ES GUTJ G1OV1 HVQ CMV1- BT5SJ
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 :
- 4296 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 10 gm/kg
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - other changes
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >5 gm/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - acute pulmonary edema Kidney, Ureter, Bladder - other changes
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Parenteral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 23 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >4 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 4990 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7 gm/kg
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intracerebral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 81 mg/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 :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 70 gm/kg/35D-I
- TOXIC EFFECTS :
- Blood - normocytic anemia Skin and Appendages - dermatitis, other (after systemic exposure) Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 21 gm/kg/21D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - other changes in urine composition Nutritional and Gross Metabolic - changes in sodium
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 31 gm/kg/31D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 8800 mg/kg
- SEX/DURATION :
- female 7-17 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 18 gm/kg
- SEX/DURATION :
- female 9-11 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - skin and skin appendages
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 9 gm/kg
- SEX/DURATION :
- female 9-11 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
MUTATION DATA
- TYPE OF TEST :
- Phage inhibition capacity
- TEST SYSTEM :
- Microorganism - not otherwise specified
- DOSE/DURATION :
- 25 ug/plate
- REFERENCE :
- ZMMPAO Zentralblatt fuer Bakteriologie, Parasitenkunde, Infektionskrankheiten und Hygiene, Abteilung 1: Originale, Reihe A: Medizinische Mikrobiologie und Parasitologie. (Stuttgart, Fed. Rep. Ger.) V.217-245, 1971-79. Volume(issue)/page/year: 231,369,1975 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83991 No. of Facilities: 33 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 1452 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83991 No. of Facilities: 290 (estimated) No. of Industries: 1 No. of Occupations: 8 No. of Employees: 21013 (estimated) No. of Female Employees: 19052 (estimated)
- 毒理学数据：
腹腔-大鼠 LD50: 4296 毫克/公斤; 静脉-小鼠 LD50: 4990 毫克/公斤。
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：95.07
2、 摩尔体积（cm3/mol）：252.7
3、 等张比容（90.2K）：751.4
4、 表面张力（dyne/cm）：78.1
5、 极化率（10-24cm3）：37.69
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:8
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167
7.重原子数量:26
8.表面电荷:0
9.复杂度:680
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
