2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 59583
• 分子式: C12H10O6
• 平均质量: 250.2042
• 单一同位素质量: 250.04773804
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)O)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)O
• InChI: InChI=1S/C12H10O6/c1-5-6-2-8(13)9(14)4-10(6)18-12(17)7(5)3-11(15)16/h2,4,13-14H,3H2,1H3,(H,15,16)
• InChIKey: DKELHZLAKMOKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (6,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
• 别名: (6,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid; 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• MDL号: MFCD08741827
• PubChem SID: 162064346
• PubChem CID: 16394686

理论计算性质

• Acid pKa: 3.3350942
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1558727
• LogD (pH = 7.4): -2.551579
• Log P: 0.995501
• 摩尔折射率: 60.4159 cm^3
• 极化性: 23.082058 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds