(2H5)benzyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 163527
• 分子式: C16H14O4
• 平均质量: 270.27996
• 单一同位素质量: 270.08920893
• SMILES: c1c(c(cc(c1)/C=C/C(=O)OCc1ccccc1)O)O
• Canonical SMILES: O=C(OCc1ccccc1)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2
• InChIKey: WWVKQTNONPWVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₅)benzyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC传统名: (^2H₅)benzyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• 别名: 3-(3,4-Dihydroxyphenyl)-2-propenoic Acid Phenylmethyl Ester-d5; 3-(3,4-Dihydroxyphenyl)-2-propenoic Acid Benzyl Ester-d5; Benzyl Caffeate-d5; NSC 666590-d5; Caffeic Acid Benzyl Ester-d5

登记号

• PubChem SID: 162257662
• PubChem CID: 71314473

理论计算性质

• Acid pKa: 9.208616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6325717
• LogD (pH = 7.4): 3.6260045
• Log P: 3.632656
• 摩尔折射率: 76.4034 cm^3
• 极化性: 29.109198 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C080007

Labelled Caffeic Acid analog potentially having anti-inflammatory effects.

参考文献

• Gardana, C., et al.: J. Pharm. Biomed. Anal., 45, 390 (2007)
• Falcao, S., et al.: Anal. Bioanal. Chem., 396, 887 (2007)