methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 128332
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: COC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3
• InChIKey: OCNYGKNIVPVPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate; methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC传统名: methyl caffeate; methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• 别名: (E)-3-(3,4-Dihydroxyphenyl)propenoic Acid Methyl Ester; Caffeic Acid Methyl Ester; Caffeic acid methyl ester; methylcaffeate; Methyl 3,4-dihydroxycinnamate; Methyl caffeate; Methyl 3-(3,4-dihydroxyphenyl)acrylate; (E)-Methyl 3-(3,4-dihydroxyphenyl)acrylate

登记号

• CAS号: 3843-74-1; 67667-67-8
• MDL号: MFCD00210468
• PubChem SID: 162222640
• PubChem CID: 689075
• 维基百科标题: Methyl_caffeate

理论计算性质

• Acid pKa: 9.208666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9080986
• LogD (pH = 7.4): 1.9015322
• Log P: 1.908183
• 摩尔折射率: 51.7908 cm^3
• 极化性: 19.525229 Å^3
• 极化表面积: 66.76 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: Dimethylformamide; DMSO; Ethyl Acetate
• 外观: Off-White Solid

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - C080040

Protected Caffeic Acid

参考文献

• Kurata, A., et al.: J. Biotechnol., 148, 133 (2010)
• Buzzi, F., et al.: Eur. J. Med. Chem., 44, 4596 (2010)
• Xu, G., et al.: Arch. Pharm., Res., 32, 1215 (2010)