4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid

• ChemBase编号: 4783
• 分子式: C13H9BrO5S
• 平均质量: 357.17656
• 单一同位素质量: 355.93540639
• SMILES: c1ccc(cc1)c1c(c(c(s1)C(=O)O)OCC(=O)O)Br
• Canonical SMILES: OC(=O)COc1c(sc(c1Br)c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
• InChIKey: MVDWLRCTJUXCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid
• IUPAC传统名: 4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid
• 别名: 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 99443601; 160968215
• PubChem CID: 9547959

理论计算性质

JChem

• Acid pKa: 3.0933447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16641513
• LogD (pH = 7.4): -3.0307348
• Log P: 3.2767062
• 摩尔折射率: 75.295 cm^3
• 极化性: 30.135143 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -4.77
• 溶解度: 6.06e-03 g/l

详细说明

DrugBank - DB07130

Drug information: experimental