(2E)-4-(2H3)methoxy-4-oxobut-2-enoic acid

• ChemBase编号: 169058
• 分子式: C5H6O4
• 平均质量: 130.09874
• 单一同位素质量: 130.02660867
• SMILES: OC(=O)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
• InChIKey: NKHAVTQWNUWKEO-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4-(^2H₃)methoxy-4-oxobut-2-enoic acid
• IUPAC传统名: (2E)-4-(^2H₃)methoxy-4-oxobut-2-enoic acid
• 别名: (2E)-2-Butenedioic Acid 1-Methyl Ester-d3; (E)-2-Butenedioic Acid Monomethyl Ester-d3; Fumaric Acid Methyl Ester-d3; Methyl Hydrogen Fumarate-d3; Monomethyl Fumarate-d3; Fumaric Acid Monomethyl Ester-d3

登记号

• PubChem SID: 162263190
• PubChem CID: 50896236

理论计算性质

• Acid pKa: 3.3100967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.834956
• LogD (pH = 7.4): -3.0856297
• Log P: 0.33831304
• 摩尔折射率: 29.3761 cm^3
• 极化性: 11.140744 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F500392

Labelled analogue of Fumaric Acid Monomethyl Ester, one of the most bioactive anti-psoriatic fumaric acid ester metabolite. Fumaric Acid Monomethyl Ester is potent nicotinic acid receptor agonist. Fumaric Acid Monomethyl Ester has also been shown to selec

参考文献

• Tang, H. et al.: Biochem. Biophys. Res. Comm., 375, 562 (2008)
• Litjens, N.H.R. et al.: Br. J. Dermatol., 154, 211 (2008)
• de Jong, R. et al.: Eur. J. Immunol., 26, 2067 (2008)