2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

• ChemBase编号: 30415
• 分子式: C8H9NO4
• 平均质量: 183.16136
• 单一同位素质量: 183.05315777
• SMILES: n1(c(=O)cc(cc1C)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C8H9NO4/c1-5-2-6(10)3-7(11)9(5)4-8(12)13/h2-3,10H,4H2,1H3,(H,12,13)
• InChIKey: JLGJWODOUODIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid
• IUPAC传统名: (4-hydroxy-2-methyl-6-oxopyridin-1-yl)acetic acid
• 别名: 2-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)acetic acid; (4-Hydroxy-6-methyl-2-oxo-2H-pyridin-1-yl)-acetic acid; 2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

登记号

• MDL号: MFCD08758459
• PubChem SID: 160993722
• PubChem CID: 54676123

理论计算性质

• Acid pKa: 3.7195623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2584546
• LogD (pH = 7.4): -3.7861383
• Log P: -0.47841957
• 摩尔折射率: 46.738 cm^3
• 极化性: 16.723381 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 248 - 250°C
• 疏水性(logP): 0.139

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%