calcium bis((2E)-4-ethoxy-4-oxobut-2-enoate)

• ChemBase编号: 169057
• 分子式: C12H14CaO8
• 平均质量: 326.31276
• 单一同位素质量: 326.03145839
• SMILES: [O-]C(=O)/C=C/C(=O)OCC.[O-]C(=O)/C=C/C(=O)OCC.[Ca+2]
• Canonical SMILES: CCOC(=O)/C=C/C(=O)[O-].CCOC(=O)/C=C/C(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C6H8O4.Ca/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2/b2*4-3+
• InChIKey: WOONQYHBMBCNDD-SYWGCQIGSA-L

名称和登记号

名称

• IUPAC标准名: calcium bis((2E)-4-ethoxy-4-oxobut-2-enoate)
• IUPAC传统名: calcium bis((2E)-4-ethoxy-4-oxobut-2-enoate)
• 别名: (2E)-2-Butenedioic Acid 1-Ethyl Ester Calcium Salt; (2E)-2-Butenedioic Acid Monoethyl Ester Calcium Salt; Fumaric Acid Ethyl Ester Calcium Salt; (E)-4-Ethoxy-4-oxo-2-butenoic Acid Calcium Salt; Ethyl Hydrogen Fumarate Calcium Salt; Monoethyl Fumarate Calcium Salt; Monoethyl Fumerate Calcium Salt; Monoethyl trans-2-Butenedioate Calcium Salt; Fumaric Acid Monoethyl Ester Calcium Salt

登记号

• CAS号: 62008-22-4
• PubChem SID: 162263189
• PubChem CID: 9840293

理论计算性质

• Acid pKa: 3.4787405
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3169829
• LogD (pH = 7.4): -2.686505
• Log P: 0.695121
• 摩尔折射率: 44.9618 cm^3
• 极化性: 12.829872 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F500386

The calcium salt of Fumaric Acid Monoethyl Ester (F500385), an anti-psoriatic fumaric acid ester. Fumaric Acid Monoethyl Ester inhibited thymidine-14C incorporation into DNA by cultured human lymphocytes. Fumaric Acid Monoethyl Ester has been shown to evo

参考文献

• Hagedorn, M. et al.: Arch. Dermatol. Res., 254, 67 (1975)
• Thio, H.B. et al.: Br. J. Dermatol., 131, 856 (1975)
• Rostami-Yazdi, M. Arch. Dermatol. Res., 302, 531 (1975)