2-[(5-hydroxypyridin-3-yl)formamido]pentanedioic acid

• ChemBase编号: 186371
• 分子式: C11H12N2O6
• 平均质量: 268.22278
• 单一同位素质量: 268.06953611
• SMILES: C(=O)(c1cc(cnc1)O)NC(C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1cncc(c1)O
• InChI: InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)
• InChIKey: XFZGYOJFPGPYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxypyridin-3-yl)formamido]pentanedioic acid
• IUPAC传统名: 2-[(5-hydroxypyridin-3-yl)formamido]pentanedioic acid

登记号

• PubChem SID: 164242281
• PubChem CID: 3136477

理论计算性质

• Acid pKa: 2.342777
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.1516895
• LogD (pH = 7.4): -7.6886573
• Log P: -2.0030663
• 摩尔折射率: 61.226 cm^3
• 极化性: 23.389975 Å^3
• 极化表面积: 136.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds