头孢唑啉

头孢唑啉 基本信息
CAS号 25953-19-9 分子式 C14H14N8O4S3
分子量 454.51010 精确质量 　454.03002
PSA 　234.93000 LogP 　-0.30730
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
25953-19-9
3D弹球模型：
立即前往扯扯看
分子式：
C14H14N8O4S3
分子量：
454.51010
中文名称：
头孢唑啉
英文名称：
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, (6R,7R)-
中文别名：
头孢唑啉;
先锋霉素V;
(6R,7R)-3-[(5-甲基-1,3,4-噻二唑-2-基)硫甲基]-8-氧代-7-[[2-(四唑-1-基)乙酰]氨基]-5-硫杂-1-氮杂双环[4.2.0]辛-2-烯-2-甲酸;
头孢菌素Ⅴ
英文别名：
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-, (6R,7R)-;
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-, (6R,7R)- (9CI);
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-, (6R-trans)-;
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]- (8CI);
(6R,7R)-3-[[(5-Methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[2-(1H-tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
7-(1-(1H)-Tetrazolylacetamido)-3-[2-(5-methyl-1,3,4-thiadiazolyl)thiomethyl]-Δ3-cephem-4-carboxylic acid;
7-(1H-Tetrazol-1-ylacetamido)-3-(5-methyl-1,3,4-thiadiazol-2-yl)thiomethyl-3-cephem-4-carboxylic acid;
CEZ;
Cefamezin;
Cefaprim;
Cefazolin;
Cefazoline;
Cephamezine;
Cephazolin;
Cephazoline;
Elzogram;
Sefazol;
Zinol
精确分子量/精确质量：
454.03002
极性分子表面积/PSA：
234.93000
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：
247-362-8
InChI：
InChI=1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1

生产制备方法及用途展开↓

制备方法

以头孢菌素C为原料制得。

用途简介

为半合成广谱头孢菌素，抗菌机理、抗菌谱、适应性均与头孢噻吩相似。

物化性质展开↓

外观与性状：
针状
密度：
2.01g/cm3
熔点：
198-200ºC
折射率：
1.961

安全信息展开↓

海关代码：
3004909090
危险类别码：
R20/21/22
安全说明：
26-36
危险标志：
Xn

合成路线查看所有的合成路线

  • 43194-95-2

    2-(1H-tetrazol-1-yl)acetic pivalic anhydride

  • +

  • 98493-37-9

    (6R,7S)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,hydrochloride

  • →

    ~92%

  • 25953-19-9

    头孢唑啉

  • 30246-33-4

    7-氨基-3-{[(5-甲基-1,3,4-噻二唑-2-基)硫]甲基}头孢霉素烷酸

  • +

  • 55633-19-7

    四氮唑-1-乙酸甲酯

  • →

    ~78%

  • 25953-19-9

    头孢唑啉

  • 27164-46-1

    头孢唑啉钠

  • →

    ~76%

  • 25953-19-9

    头孢唑啉

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XI0389900
CHEMICAL NAME :
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-methyl-1,3,4-thiadiazol-2-yl) thio)methyl)-8-oxo-7-(2-(1H-tetrazol-1-yl)acetamido)-
CAS REGISTRY NUMBER :
25953-19-9
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C14-H14-N8-O4-S3
MOLECULAR WEIGHT :
454.54

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
BYYADW Byoin Yakugaku. Hospital Pharmacology. (Yakuji Nippon Sha, 1-11 Izumi-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1975- Volume(issue)/page/year: 3,220,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
BYYADW Byoin Yakugaku. Hospital Pharmacology. (Yakuji Nippon Sha, 1-11 Izumi-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1975- Volume(issue)/page/year: 3,220,1978 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
164 gm/kg/26W-I
TOXIC EFFECTS :
Blood - normocytic anemia 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: 28(Suppl 7),1089,1980
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
44100 mg/kg/35D-I
TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases Related to Chronic Data - death
REFERENCE :
NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 28(Suppl 7),1007,1980
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
11200 mg/kg/28D-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)
REFERENCE :
BYYADW Byoin Yakugaku. Hospital Pharmacology. (Yakuji Nippon Sha, 1-11 Izumi-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1975- Volume(issue)/page/year: 3,220,1978 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - A1317 No. of Facilities: 33 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 528 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - A1317 No. of Facilities: 318 (estimated) No. of Industries: 1 No. of Occupations: 5 No. of Employees: 16111 (estimated) No. of Female Employees: 13596 (estimated)

分子结构与计算化学数据展开↓

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:12

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:235

7.重原子数量:29

8.表面电荷:0

9.复杂度:740

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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