2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 59575
• 分子式: C12H10O6
• 平均质量: 250.2042
• 单一同位素质量: 250.04773804
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C12H10O6/c1-5-6-2-3-8(13)10(16)11(6)18-12(17)7(5)4-9(14)15/h2-3,13,16H,4H2,1H3,(H,14,15)
• InChIKey: QCYGFCYJOHAJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
• 别名: (7,8-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid; 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• MDL号: MFCD03788880
• PubChem SID: 162064338
• PubChem CID: 5498524

理论计算性质

• Acid pKa: 3.3582525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.48332712
• LogD (pH = 7.4): -1.8665254
• Log P: 1.645501
• 摩尔折射率: 60.4159 cm^3
• 极化性: 23.084318 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