2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid

• ChemBase编号: 59728
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)O)cc(c2)C
• InChI: InChI=1S/C14H14O5/c1-3-9-6-13(17)19-11-5-8(2)4-10(14(9)11)18-7-12(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: LSDRJPDAOALNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid
• IUPAC传统名: [(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetic acid
• 别名: [(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid; [(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-acetic acid

登记号

• CAS号: 690681-33-5
• MDL号: MFCD03713023
• PubChem SID: 162064491
• PubChem CID: 934436

理论计算性质

• Acid pKa: 3.4478858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31934002
• LogD (pH = 7.4): -1.0292486
• Log P: 2.3610563
• 摩尔折射率: 68.0206 cm^3
• 极化性: 26.06807 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false