2-[3-(benzyloxy)-4-methoxyphenyl]acetic acid

• ChemBase编号: 161799
• 分子式: C16H16O4
• 平均质量: 272.29584
• 单一同位素质量: 272.10485899
• SMILES: c1c(c(ccc1CC(=O)O)OC)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H16O4/c1-19-14-8-7-13(10-16(17)18)9-15(14)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: WXWWJUKMWNYILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(benzyloxy)-4-methoxyphenyl]acetic acid
• IUPAC传统名: [3-(benzyloxy)-4-methoxyphenyl]acetic acid
• 别名: 4-Methoxy-3-(phenylmethoxy)benzeneacetic Acid; 3-(Benzyloxy)-4-methoxyphenylacetic Acid; NSC 131754; 3-(Benzyloxy)-4-methoxyphenylacetic Acid

登记号

• CAS号: 5487-33-2
• PubChem SID: 162255934
• PubChem CID: 280276

理论计算性质

• Acid pKa: 3.881103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3962102
• LogD (pH = 7.4): -0.20312697
• Log P: 3.0201247
• 摩尔折射率: 74.9046 cm^3
• 极化性: 29.145777 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Beige Solid

详细说明

Toronto Research Chemicals - B286415

Reagent used in the preparation of inhibitors and antiinflammatory agents.