methyl 5-bromo-1-benzofuran-2-carboxylate

• ChemBase编号: 162759
• 分子式: C10H7BrO3
• 平均质量: 255.06478
• 单一同位素质量: 253.95785608
• SMILES: c1c(cc2c(c1)oc(c2)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C10H7BrO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
• InChIKey: ZZDBMDNRQQDSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-1-benzofuran-2-carboxylate
• IUPAC传统名: methyl 5-bromo-1-benzofuran-2-carboxylate
• 别名: 5-Bromo-2-benzofurancarboxylic Acid Methyl Ester; 5-Bromobenzofuran-2-carboxylic Acid Methyl Ester

登记号

• CAS号: 26028-36-4
• PubChem SID: 162256894
• PubChem CID: 620341

理论计算性质

• 摩尔折射率: 54.4247 cm^3
• 极化性: 21.954405 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8246
• LogD (pH = 7.4): 2.8246
• Log P: 2.8246

详细说明

Toronto Research Chemicals - B680240

5-Bromobenzofuran-2-carboxylic acid methyl ester is used in the synthesis of biscationic, trypanocidal 1-benzofuran compounds.

参考文献

• Aurozo, A., et al.: Eur. J. Med. Chem., 10, 182 (1975)
• Dann, O., et al.: Liebigs Annalen der Chemie, (1975), 1836 (1975)