2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase编号: 59671
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)C
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H14O5/c1-7-8(2)14(17)19-13-9(3)11(5-4-10(7)13)18-6-12(15)16/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: JTLUACXHNIEFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC传统名: [(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetic acid
• 别名: 2-((3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid; [(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]-acetic acid

登记号

• MDL号: MFCD00705985
• PubChem SID: 162064434
• PubChem CID: 854917

理论计算性质

• Acid pKa: 3.2669625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09787796
• LogD (pH = 7.4): -1.120853
• Log P: 2.3120382
• 摩尔折射率: 67.7767 cm^3
• 极化性: 26.067892 Å^3
• 极化表面积: 72.83 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