(4E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

• ChemBase编号: 166522
• 分子式: C16H18O6
• 平均质量: 306.31052
• 单一同位素质量: 306.1103383
• SMILES: c1(c(c(c(c2c1COC2=O)O)C/C=C(/CCC(=O)O)\C)O)C
• Canonical SMILES: OC(=O)CC/C(=C/Cc1c(O)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+
• InChIKey: MHSRNZSBNXFMLF-FPYGCLRLSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
• IUPAC传统名: (4E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
• 别名: (4E)-6-(1,3-Dihydro-4,6-dihydroxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid; Demethylmycophenolic Acid; Nor-O-methyl Mycophenolic Acid; O-Desmethyl Mycophenolic Acid

登记号

• CAS号: 31858-65-8
• PubChem SID: 162260655
• PubChem CID: 25879063

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5402563
• LogD (pH = 7.4): 0.03288682
• Log P: 3.3817034
• 摩尔折射率: 80.7511 cm^3
• 极化性: 30.226276 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6562018

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Beige Solid
• 熔点: 137-140°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D292078

A metabolite of Mycophenolic acid (phase 1 metabolite).

参考文献

• Nowak, I., et al.: Ther. Drug Monit., 19, 358 (1997)
• Bullingham, R., et al.: Clin. Pharmacokinet., 34, 429 (1997)
• Van Gelder, T., et al.: Ther. Drug Monit., 23, 119 (1997)
• Wen, X., et al.: Drug Metab. Dispos., 30, 631 (1997)
• Shipkova, M., et al.: Ther