2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase编号: 119434
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C13H12O5/c1-2-8-5-13(16)18-11-6-9(3-4-10(8)11)17-7-12(14)15/h3-6H,2,7H2,1H3,(H,14,15)
• InChIKey: IXQLKTMNNSRLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC传统名: [(4-ethyl-2-oxochromen-7-yl)oxy]acetic acid
• 别名: 2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid; [(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

登记号

• CAS号: 314742-22-8
• MDL号: MFCD02080201
• PubChem SID: 162108063
• PubChem CID: 764891

理论计算性质

• Acid pKa: 3.1152344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50885934
• LogD (pH = 7.4): -1.6115692
• Log P: 1.8476349
• 摩尔折射率: 62.9794 cm^3
• 极化性: 24.3102 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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