(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

• ChemBase编号: 103103
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)[C@@H](c1ccccc1)N)C)C(=O)O.O
• Canonical SMILES: N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C.O
• InChI: InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1
• InChIKey: AVGYWQBCYZHHPN-CYJZLJNKSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate
• IUPAC传统名: cephalexin hydrate
• 别名: (6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate; 7-(d-a-Aminophenylacetamido)desacetoxycephalosporanic acid; CEPHALEXIN MONOHYDRATE BP USP GRADE; CEPHALEXIN HYDRATE

登记号

• CAS号: 15686-71-2; 23325-78-2
• EC号: 239-773-6
• PubChem SID: 162090267
• PubChem CID: 62921

理论计算性质

• Acid pKa: 3.4520106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1413963
• LogD (pH = 7.4): -2.3951817
• Log P: -2.145041
• 摩尔折射率: 88.9736 cm^3
• 极化性: 34.625595 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C; 2-8°C, Desiccate
• RTECS编号: XI0350000

产品相关信息

• 级别: BP; USP
• 成盐信息: H2O

详细说明

MP Biomedicals - 02198666

Hydrate

MP Biomedicals - 02150585

Hydrate
White to light beige, crystalline powder
Meets B.P. and U.S.P. specifications
Minimum Activity: 95%

参考文献

• Barley, A., Hadley, A., Walker A., James, D.G., J. Post Grad Med. , 46 : 157-158, (1970).