3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase编号: 14492
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)ccc(c2)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C13H12O5/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)
• InChIKey: YFGDSAVPKKKVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoic acid
• 别名: 3-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-propionic acid; 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid

登记号

• MDL号: MFCD02331355
• PubChem SID: 160977799
• PubChem CID: 5310805

理论计算性质

• Acid pKa: 3.6633606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09280689
• LogD (pH = 7.4): -1.7273397
• Log P: 1.7436349
• 摩尔折射率: 63.036 cm^3
• 极化性: 24.242327 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 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