4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

• ChemBase编号: 4849
• 分子式: C13H9BrO6S
• 平均质量: 373.17596
• 单一同位素质量: 371.93032101
• SMILES: c1cc(ccc1c1c(c(c(s1)C(=O)O)OCC(=O)O)Br)O
• Canonical SMILES: OC(=O)COc1c(sc(c1Br)c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)
• InChIKey: QZWUMLLRAVGBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
• IUPAC传统名: 4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
• 别名: 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 160968281; 99443668
• PubChem CID: 9547958

理论计算性质

JChem

• Acid pKa: 2.9789667
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9107014
• LogD (pH = 7.4): -3.615911
• Log P: 2.973141
• 摩尔折射率: 77.2759 cm^3
• 极化性: 30.825232 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

ALOGPS 2.1

• Log P: 2.85
• LOG S: -4.48
• 溶解度: 1.24e-02 g/l

详细说明

DrugBank - DB07197

Drug information: experimental