methyl 3-phenylthiophene-2-carboxylate

• ChemBase编号: 176663
• 分子式: C12H10O2S
• 平均质量: 218.2716
• 单一同位素质量: 218.04015056
• SMILES: c1cc(c(s1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1sccc1c1ccccc1
• InChI: InChI=1S/C12H10O2S/c1-14-12(13)11-10(7-8-15-11)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: TUSSOROTMWPECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-phenylthiophene-2-carboxylate
• IUPAC传统名: methyl 3-phenylthiophene-2-carboxylate
• 别名: 3-Phenyl-2-thiophenecarboxylic Acid Methyl Ester; Methyl 3-Phenylthiophene-2-carboxylate; 3-Phenylthiophene-2-carboxylic Acid Methyl Ester

登记号

• CAS号: 21676-89-1
• PubChem SID: 164232573
• PubChem CID: 17391877

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5368295
• LogD (pH = 7.4): 3.5368295
• Log P: 3.5368295
• 摩尔折射率: 60.1094 cm^3
• 极化性: 24.372675 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - P337035

An intermediate in the preparation of PARP inhibitors.