头孢噻吩

头孢噻吩 基本信息
CAS号 153-61-7 分子式 C16H16N2O6S2
分子量 396.44123 精确质量 　396.04498
PSA 　166.55000 LogP 　0.92110
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等价的CAS号：

153-61-7,51098-29-4
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目录
基本信息 制备方法与用途 物化性质 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
153-61-7
3D弹球模型：
立即前往扯扯看
分子式：
C16H16N2O6S2
分子量：
396.44123
中文名称：
头孢噻吩
英文名称：
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)-
中文别名：
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
精确分子量/精确质量：
396.04498
极性分子表面积/PSA：
166.55000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
205-815-7
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

生产制备方法及用途展开↓

制备方法

抗菌素治疗各种感染。

用途简介

用途

广谱繁殖期杀菌型抗生素，对青霉素酶稳定，抗革兰氏阳性菌作用很强。

物化性质展开↓

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

毒理性展开↓

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展开↓

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

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