1-[(3-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 115661
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: c1(c(=O)n(Cc2cc(ccc2)C)ccc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-10-4-2-5-11(8-10)9-15-7-3-6-12(13(15)16)14(17)18/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: UUOJFUONBLNEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid
• 别名: 1-[(3-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 1-(3-Methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

登记号

• CAS号: 941869-28-9
• MDL号: MFCD09033899
• PubChem SID: 162101405
• PubChem CID: 16896685

理论计算性质

• Acid pKa: 4.226968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7724787
• LogD (pH = 7.4): -0.9492515
• Log P: 2.0656755
• 摩尔折射率: 68.6701 cm^3
• 极化性: 25.494547 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 189 - 191°C
• 分配系数: 2.235
• 疏水性(logP): 2.24

产品相关信息

• 纯度: 95%; 95+%