(2R)-2-[(4-hydroxy-6-methylpyridin-3-yl)formamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 795867
• 分子式: C15H14N2O5
• 平均质量: 302.28206
• 单一同位素质量: 302.09027156
• SMILES: [C@H](C(=O)O)(c1ccc(cc1)O)NC(=O)c1c(cc(nc1)C)O
• Canonical SMILES: OC(=O)[C@@H](c1ccc(cc1)O)NC(=O)c1cnc(cc1O)C
• InChI: InChI=1S/C15H14N2O5/c1-8-6-12(19)11(7-16-8)14(20)17-13(15(21)22)9-2-4-10(18)5-3-9/h2-7,13,18H,1H3,(H,16,19)(H,17,20)(H,21,22)/t13-/m1/s1
• InChIKey: UNZMURWBBRKTNN-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4-hydroxy-6-methylpyridin-3-yl)formamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (R)-[(4-hydroxy-6-methylpyridin-3-yl)formamido](4-hydroxyphenyl)acetic acid
• 别名: (R)-2-(4-Hydroxy-6-MethylnicotinaMido)-2-(4-hydroxyphenyl)acetic acid

登记号

• CAS号: 70785-61-4

理论计算性质

• Acid pKa: 3.1825564
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0556183
• LogD (pH = 7.4): -2.071793
• Log P: 0.9300228
• 摩尔折射率: 76.872 cm^3
• 极化性: 29.118626 Å^3
• 极化表面积: 119.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%