methyl 3-(3-hydroxy-4-methoxyphenyl)propanoate

• ChemBase编号: 173808
• 分子式: C11H14O4
• 平均质量: 210.22646
• 单一同位素质量: 210.08920893
• SMILES: c1c(c(cc(c1)CCC(=O)OC)O)OC
• Canonical SMILES: COC(=O)CCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C11H14O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3
• InChIKey: DMHDKUFZHGVDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
• IUPAC传统名: methyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
• 别名: 3-Hydroxy-4-methoxybenzenepropanoic Acid Methyl Ester; 3-Hydroxy-4-methoxydihydrocinnamic Acid Methyl Ester; Methyl 3-(3-Hydroxy-4-methoxyphenyl)propanoate

登记号

• CAS号: 129150-61-4
• PubChem SID: 164229718
• PubChem CID: 2752053

理论计算性质

• Acid pKa: 9.903137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7402031
• LogD (pH = 7.4): 1.7388679
• Log P: 1.7402202
• 摩尔折射率: 55.1798 cm^3
• 极化性: 21.604506 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 92-95°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M312820

A useful synthetic intermediate in the preparation of pharmaceuticals.