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10206-21-0 分子结构
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(6R,7R)-3-[(acetyloxy)methyl]-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase编号:1223
分子式:C13H13N3O6S
平均质量:339.32382
单一同位素质量:339.05250615
SMILES和InChIs

SMILES:
S1[C@H]2N(C(=O)[C@H]2NC(=O)CC#N)C(=C(C1)COC(=O)C)C(=O)O
Canonical SMILES:
CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](C2=O)NC(=O)CC#N)C(=O)O
InChI:
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
InChIKey:
RRYMAQUWDLIUPV-BXKDBHETSA-N

引用这个纪录

CBID:1223 http://www.chembase.cn/molecule-1223.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(6R,7R)-3-[(acetyloxy)methyl]-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC传统名
cefacetrile
商标名
Celospor
Celtol
Cristacef
别名
(6R,7R)-3-[(Acetyloxy)methyl]-7-[(2-cyanoacetyl)amino]-8-oxo-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
7-(2-Cyanoacetamido)-3-(hydroxymethyl)-8-oxo-5-thia--1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Acetate (Ester)
7-Cyanoacetamidocephalosporanic Acid
Cephacetril
Cephacetrile
Cefacetrilum [inn-latin]
Cefacetrilo [inn-spanish]
7-Cyanacetylamino-cephalosporansaeure
Cefacetrile
CAS号
10206-21-0
PubChem SID
160964683
46504767
PubChem CID
91562

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
C231500 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 3.3054466  质子受体
质子供体 LogD (pH = 5.5) -4.022756 
LogD (pH = 7.4) -5.9693847  Log P -1.780771 
摩尔折射率 77.5056 cm3 极化性 29.896023 Å3
极化表面积 136.8 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.52  LOG S -2.15 
溶解度 2.43e+00 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMSO expand 查看数据来源
Methanol expand 查看数据来源
外观
Pale Beige Solid expand 查看数据来源
熔点
133-135°C expand 查看数据来源
疏水性(logP)
-0.45 [HANSCH,C ET AL. (1995)] expand 查看数据来源
保存条件
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB01414 external link
Item Information
Drug Groups approved
Description A derivative of 7-aminocephalosporanic acid.
Indication Cefacetrile is a broad-spectrum first generation cephalosporin antibiotic effective in Gram-positive and Gram-negative bacterial infections.
Pharmacology Cefacetrile is effective against many Gram-positive bacterial strains and somewhat less effective against Gram-negative species. It works by inhibition of bacterial cell wall synthesis. It attains high serum levels and is excreted quickly via the urine.
Affected Organisms
Enteric bacteria and other eubacteria
Half Life 1.2 hours
Protein Binding 23 to 38%
Distribution Vd of 0.2 to 0.5L/.kg
External Links
Wikipedia
Toronto Research Chemicals -  C231500 external link
A cephalosporin antibiotic. Antibacterial.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Dajan, A., et al.: Vet. Microbiol., 35, 213 (1993)
  • Becker, M., et al.: Anal. Chim. Acta, 520, 19 (1993)
  • El-Shaboury, S., et al.: J. Pharm. Biomed. Anal., 45, 1 (1993)
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专利

专利

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