(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid

• ChemBase编号: 170165
• 分子式: C9H8O3
• 平均质量: 164.15802
• 单一同位素质量: 164.04734412
• SMILES: c1c(ccc(c1)/C=C\C(=O)O)O
• Canonical SMILES: OC(=O)/C=C\c1ccc(cc1)O
• InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-
• InChIKey: NGSWKAQJJWESNS-UTCJRWHESA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid
• IUPAC传统名: cis-p-coumaric acid
• 别名: (2Z)-3-(4-Hydroxyphenyl)-2-propenoic Acid; (Z)-3-(4-hydroxyphenyl)-2-propenoic Acid; (Z)-p-hydroxycinnamic Acid; (Z)-p-Coumaric Acid; cis-p-Coumaric Acid; cis-p-Hydroxycinnamic Acid; cis-4-Hydroxycinnamic Acid

登记号

• CAS号: 4501-31-9
• PubChem SID: 164226075
• PubChem CID: 1549106

理论计算性质

• Acid pKa: 3.5022438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15703769
• LogD (pH = 7.4): -1.5454916
• Log P: 1.832521
• 摩尔折射率: 45.0408 cm^3
• 极化性: 16.806936 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H825070

An antioxidative active compound isolated from the EtOAc layer of MeOH extracts of kochujang, Korean fermented red pepper paste. Photoisomerization of ionic liquid ammonium cinnamates. Cinnamic acids upon irradiation in solution undergo geometric isomeriz

参考文献

• Armstrong, D., et al.: Anal. Chem., 73, 3679 (2001)
• Karmakar, B., et al.: J. Biotech., 80, 195 (2001)