methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate

• ChemBase编号: 249404
• 分子式: C10H11NO4
• 平均质量: 209.19864
• 单一同位素质量: 209.06880784
• SMILES: c1(c2n(c(=O)cc1O)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCC2
• InChI: InChI=1S/C10H11NO4/c1-15-10(14)9-6-3-2-4-11(6)8(13)5-7(9)12/h5,12H,2-4H2,1H3
• InChIKey: FFBGMQGVKHQEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate
• IUPAC传统名: methyl 7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
• 别名: methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate

登记号

• CAS号: 37704-45-3
• MDL号: MFCD06655779
• PubChem SID: 164305314
• PubChem CID: 54694252

理论计算性质

• Acid pKa: 6.790963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11479956
• LogD (pH = 7.4): -0.79717106
• Log P: -0.093132116
• 摩尔折射率: 54.2141 cm^3
• 极化性: 19.894258 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: 167 - 169°C
• 疏水性(logP): 0.867

产品相关信息

• 纯度: 95%