(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate

• ChemBase编号: 154047
• 分子式: C12H19N3O5S
• 平均质量: 317.36136
• 单一同位素质量: 317.10454172
• SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O.O
• Canonical SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O.O
• InChI: InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1
• InChIKey: GSOSVVULSKVSLQ-JJVRHELESA-N

名称和登记号

名称

• IUPAC标准名: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate
• IUPAC传统名: imipenemum hydrate
• 别名: (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid monohydrate; Primaxin monohydrate; Tienam monohydrate; Imipenem monohydrate; Imipenem monohydrate

登记号

• CAS号: 74431-23-5
• EC号: 264-734-5
• MDL号: MFCD09753321
• PubChem SID: 162248186
• PubChem CID: 5282372

理论计算性质

• Acid pKa: 3.9336088
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.8067136
• LogD (pH = 7.4): -3.7972186
• Log P: -3.7971773
• 摩尔折射率: 86.1362 cm^3
• 极化性: 28.549414 Å^3
• 极化表面积: 113.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: >5 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC); 95+%
• Empirical Formula (Hill Notation): C12H17N3O4S · H2O

详细说明

Sigma Aldrich - I0160

Biochem/physiol Actions
Imipenem monohydrate is a broad spectrum B-lactam antibiotic. It is a member of the carbapenem class of "magic bullet" antibiotics for severe infections.