6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

• ChemBase编号: 151537
• 分子式: C16H14O2S
• 平均质量: 270.34616
• 单一同位素质量: 270.07145069
• SMILES: COc1ccc(cc1)c1cc2ccc(cc2s1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2c(s1)cc(cc2)OC
• InChI: InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3
• InChIKey: HRWAGCVMOGWQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
• IUPAC传统名: 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
• 别名: 6-甲氧基-2-(4-甲氧苯基)苯并[b]噻吩; 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene; 2-(4-Methoxyphenyl)-6-methoxybenzo[b]thiophene; 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene

登记号

• CAS号: 63675-74-1
• EC号: 264-408-2
• MDL号: MFCD02083138
• PubChem SID: 162245690; 24879926
• PubChem CID: 850941

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1778593
• LogD (pH = 7.4): 4.1778593
• Log P: 4.1778593
• 摩尔折射率: 77.2448 cm^3
• 极化性: 32.547447 Å^3
• 极化表面积: 18.46 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
• 外观: Off-White Solid
• 熔点: 191-197 °C(lit.); 194-196°C

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C16H14O2S

详细说明

Sigma Aldrich - 561290

包装
25 g in glass bottle
Application
Reactant for:Preparation of biologically and pharmacologically active molecules1,2

Toronto Research Chemicals - M263060

Intermediate in the production of Reloxifene impurities

参考文献

• Schopfer, U., et al.: J. Med. Chem., 45, 1399 (2002)
• Liu, J., et al.: Chem. Res. Toxicol., 18, 1485 (2002)
• Yang, C., et al.: Bioorg. Med. Chem. Lett., 15, 1505 (2002)