1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase编号: 18202
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: c1(=O)cc(ccn1C)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C7H7NO3/c1-8-3-2-5(7(10)11)4-6(8)9/h2-4H,1H3,(H,10,11)
• InChIKey: XUKWOJNDLIOXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxopyridine-4-carboxylic acid
• 别名: 1-Methyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid; 1-Methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid; 1-methyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid; 1-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid

登记号

• CAS号: 33972-97-3
• MDL号: MFCD03701415
• PubChem SID: 160981509
• PubChem CID: 819923

理论计算性质

• Acid pKa: 3.5668533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2517266
• LogD (pH = 7.4): -3.6787295
• Log P: -0.32440817
• 摩尔折射率: 38.9412 cm^3
• 极化性: 14.216352 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 219 - 221°C
• 疏水性(logP): -0.04

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H7NO3

详细说明

Sigma Aldrich - CBR00106

Other Notes
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