methyl 3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 44213
• 分子式: C10H10O3
• 平均质量: 178.1846
• 单一同位素质量: 178.06299418
• SMILES: C(=C\c1ccc(cc1)O)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
• InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-hydroxyphenyl)prop-2-enoate; methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: methyl 3-(4-hydroxyphenyl)prop-2-enoate; methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate; O-methyl-p-coumaric acid
• 别名: Methyl 4-hydroxycinnamate; Methyl 3-(4-hydroxyphenyl)acrylate; Methyl 4-hydroxycinnamate; Methyl 4-Hydroxy Cinnamate; (2E)-3-(4-Hydroxyphenyl)-2-propenoic Acid Methyl Ester; (E)-p-Hydroxycinnamic Acid Methyl Ester; (E)-4-Hydroxycinnamic Acid Methyl Ester; (E)-Methyl p-Hydroxycinnamate; Methyl p-Hydroxy-trans-cinnamate; Methyl trans-p-Coumarate; trans-Methyl p-Hydroxycinnamate; trans-p-Coumaric Acid Methyl Ester

登记号

• CAS号: 3943-97-3; 19367-38-5
• MDL号: MFCD00157167
• PubChem SID: 162048976
• PubChem CID: 5319562

理论计算性质

• Acid pKa: 9.398705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2116938
• LogD (pH = 7.4): 2.20744
• Log P: 2.2117484
• 摩尔折射率: 49.8099 cm^3
• 极化性: 18.893393 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale Orange Solid; Powder
• 熔点: 138-140°C; 144 - 145 °C; 144-145°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%

详细说明

Toronto Research Chemicals - M312595

Cinnamic acid derivative used in structure-antifungal activity relationship study against Aspergillus flavus, Aspergillus terreus, and Aspergillus niger. An antifungal agent.

参考文献

• Bisagno, F., et al.: J. Agric. Food Chem., 55, 10645 (2007)