2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 59837
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C13H12O5/c1-6-8-3-4-10(14)7(2)12(8)18-13(17)9(6)5-11(15)16/h3-4,14H,5H2,1-2H3,(H,15,16)
• InChIKey: MCEZSAXDCRQSJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03713339
• PubChem SID: 162064600
• PubChem CID: 5736219

理论计算性质

• LogD (pH = 5.5): 0.020863539
• LogD (pH = 7.4): -1.5499086
• Log P: 1.8124877
• 摩尔折射率: 63.4762 cm^3
• 极化性: 24.1709 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.7082639
• 质子受体: 4
• 质子供体: 2

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