methyl 2-hydroxy-4-oxo-4H,6H,7H,8H,9H,10H-pyrido[1,2-a]azepine-1-carboxylate

• ChemBase编号: 249285
• 分子式: C12H15NO4
• 平均质量: 237.2518
• 单一同位素质量: 237.10010797
• SMILES: c1(c2n(c(=O)cc1O)CCCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCCCC2
• InChI: InChI=1S/C12H15NO4/c1-17-12(16)11-8-5-3-2-4-6-13(8)10(15)7-9(11)14/h7,14H,2-6H2,1H3
• InChIKey: SFHKBRKOHLUOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-4-oxo-4H,6H,7H,8H,9H,10H-pyrido[1,2-a]azepine-1-carboxylate
• IUPAC传统名: methyl 2-hydroxy-4-oxo-6H,7H,8H,9H,10H-pyrido[1,2-a]azepine-1-carboxylate
• 别名: methyl 2-hydroxy-4-oxo-4,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1-carboxylate

登记号

• CAS号: 37704-44-2
• MDL号: MFCD04037739
• PubChem SID: 164305195
• PubChem CID: 54694251

理论计算性质

• Acid pKa: 6.9276466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7800824
• LogD (pH = 7.4): 0.19789672
• Log P: 0.7960052
• 摩尔折射率: 63.4161 cm^3
• 极化性: 23.545738 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 222 - 224°C
• 疏水性(logP): 1.985

产品相关信息

• 纯度: 95%