5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[2-(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,(6R,7R)-
- 中文别名：头孢替安
- 中文释义：头孢替安;(6R-反式)-7-[[(2-氨基-4-噻唑基)乙酰基]氨基]-3-[[[1-[2-(二甲基氨基)乙基]-1H-四唑-5-基]硫代]甲基]-8-氧代-5-硫杂-1-氮杂二环[4.2.0]辛酸-2-烯-2-羧酸;头孢替胺;7-[[(2-氨基-4-噻唑基)乙酰基]氨基]-3-[[[1-[(2-(二甲氨基)乙基]-1H-四唑-5-基]硫代甲基]-8-氧代-5-硫杂-1-氮杂双环[4.2.0]辛-2-烯-2-羧酸
- 英文别名：5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)-;
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)- (9CI);
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R-trans)-;
(6R,7R)-7-[[2-(2-Amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
CGP 14221E;
Cefotiam;
SCE 963
- CAS No.：61622-34-2
- 分子式：
C18H23N9O4S3
- 分子量：525.63
- 精确分子量：525.10352
- PSA：251.30000
- InChI：InChI=1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
- 分子结构式：
物化性质
- 密度：
- 1.8 g/cm3
- 水溶解性：
- Soluble
- 折射率：
- 1.855
安全信息
- 密度：
- 1.8 g/cm3
- 水溶解性：
- Soluble
- 折射率：
- 1.855
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XI0366000
- CHEMICAL NAME :
- 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl) amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5- yl)thio)methyl)-8-oxo -, (6R-trans)-
- CAS REGISTRY NUMBER :
- 61622-34-2
- LAST UPDATED :
- 199506
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C18-H23-N9-O4-S3
- MOLECULAR WEIGHT :
- 525.68
- WISWESSER LINE NOTATION :
- T46 ANV ES GUTJ HVQ CMV1- ET5N CSJ BZ& G1S- ET5NNNNJ A2N1&1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7800 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JJANAX Japanese Journal of Antibiotics. (Japan Antibiotics Research Assoc., 2-20-8 Kamiosaki, Shinagawa-ku, Tokyo 141, Japan) V.21- 1968- Volume(issue)/page/year: 35,296,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3840 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JJANAX Japanese Journal of Antibiotics. (Japan Antibiotics Research Assoc., 2-20-8 Kamiosaki, Shinagawa-ku, Tokyo 141, Japan) V.21- 1968- Volume(issue)/page/year: 35,296,1982 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 90 gm/kg/30D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in bladder weight Blood - normocytic anemia Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 27(Suppl 3),163,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 182 gm/kg/26W-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in bladder weight Skin and Appendages - dermatitis, other (after systemic exposure) Biochemical - Metabolism (Intermediary) - other proteins
- REFERENCE :
- NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 27(Suppl 3),163,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 30 gm/kg/30D-I
- TOXIC EFFECTS :
- Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)
- REFERENCE :
- NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 27(Suppl 3),163,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 54600 mg/kg/26W-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Skin and Appendages - dermatitis, other (after systemic exposure) Skin and Appendages - hair
- REFERENCE :
- NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 27(Suppl 3),163,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 30 gm/kg/30D-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) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases
- REFERENCE :
- NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 27(Suppl 3),163,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- 30 gm/kg/30D-I
- TOXIC EFFECTS :
- Liver - fatty liver degeneration Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Endocrine - changes in adrenal weight
- REFERENCE :
- NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 27(Suppl 3),163,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- 30 gm/kg/30D-I
- TOXIC EFFECTS :
- Liver - fatty liver degeneration Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Skin and Appendages - dermatitis, other (after systemic exposure)
- REFERENCE :
- NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 27(Suppl 3),163,1979
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:3
3.氢键受体数量:13
4.可旋转化学键数量:10
5.互变异构体数量:8
6.拓扑分子极性表面积251
7.重原子数量:34
8.表面电荷:0
9.复杂度:848
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
