5-[(2,2-dimethylpropyl)carbamoyl]pyridine-2-carboxylic acid

• ChemBase编号: 278650
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: c1(C(=O)NCC(C)(C)C)cnc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(nc1)C(=O)O)NCC(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)7-14-10(15)8-4-5-9(11(16)17)13-6-8/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: UGLZXXQWUNKOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,2-dimethylpropyl)carbamoyl]pyridine-2-carboxylic acid
• IUPAC传统名: 5-[(2,2-dimethylpropyl)carbamoyl]pyridine-2-carboxylic acid
• 别名: 5-[(2,2-dimethylpropyl)carbamoyl]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD13216857
• PubChem SID: 164334560
• PubChem CID: 53535758

理论计算性质

• Acid pKa: 0.7352732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4487598
• LogD (pH = 7.4): -1.8607589
• Log P: 1.495627
• 摩尔折射率: 62.9027 cm^3
• 极化性: 23.848867 Å^3
• 极化表面积: 79.29 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): 2.285

产品相关信息

• 纯度: 95%