6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid

• ChemBase编号: 278693
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: n1c(C(=O)N(CC(C)C)C)cccc1C(=O)O
• Canonical SMILES: CC(CN(C(=O)c1cccc(n1)C(=O)O)C)C
• InChI: InChI=1S/C12H16N2O3/c1-8(2)7-14(3)11(15)9-5-4-6-10(13-9)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
• InChIKey: ZRLPDCXLEKQXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid
• 别名: 6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD12434349
• PubChem SID: 164334603
• PubChem CID: 43558471

理论计算性质

• Acid pKa: 3.5880055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18292853
• LogD (pH = 7.4): -1.6211402
• Log P: 1.7271526
• 摩尔折射率: 63.0293 cm^3
• 极化性: 23.852867 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.219

产品相关信息

• 纯度: 95%