2-amino-6,6-dimethyl-5H,6H,8H-pyrano[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 308736
• 分子式: C11H14N2O3
• 平均质量: 222.24046
• 单一同位素质量: 222.10044232
• SMILES: c1(c(nc2c(c1)CC(OC2)(C)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CC(C)(C)OCc2nc1N
• InChI: InChI=1S/C11H14N2O3/c1-11(2)4-6-3-7(10(14)15)9(12)13-8(6)5-16-11/h3H,4-5H2,1-2H3,(H2,12,13)(H,14,15)
• InChIKey: SEIKPDUGMRERNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6,6-dimethyl-5H,6H,8H-pyrano[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-amino-6,6-dimethyl-5H,8H-pyrano[3,4-b]pyridine-3-carboxylic acid
• 别名: 2-amino-6,6-dimethyl-5,8-dihydro-6H-pyrano[3,4-b]pyridine-3-carboxylic acid

登记号

• CAS号: 494776-07-7
• MDL号: MFCD01242514

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08023391
• LogD (pH = 7.4): -1.3760581
• Log P: 0.06372265
• 摩尔折射率: 59.5827 cm^3
• 极化性: 22.04057 Å^3
• 极化表面积: 85.44 Å^2