4-(bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene

• ChemBase编号: 162972
• 分子式: C12H17BrO3
• 平均质量: 289.16558
• 单一同位素质量: 288.0361064
• SMILES: c1c(c(cc(c1)CBr)OCCCOC)OC
• Canonical SMILES: COc1ccc(cc1OCCCOC)CBr
• InChI: InChI=1S/C12H17BrO3/c1-14-6-3-7-16-12-8-10(9-13)4-5-11(12)15-2/h4-5,8H,3,6-7,9H2,1-2H3
• InChIKey: QPFGFFCEZXPGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene
• IUPAC传统名: 4-(bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene
• 别名: 4-Bromomethyl-1-methoxy-2-(3-methoxypropoxy)benzene; 4-Methoxy-3-(3-methoxypropoxy)benzyl Bromide; 4-(Bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene

登记号

• CAS号: 172900-73-1
• PubChem SID: 162257107
• PubChem CID: 11558329

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.443625
• LogD (pH = 7.4): 2.443625
• Log P: 2.443625
• 摩尔折射率: 67.7437 cm^3
• 极化性: 26.139685 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - B685410

Intermediate in the preparation of Aliskiren.

参考文献

• Yamaguchi, Y., et al.: Bioorg. Med. Chem. Lett., 19, 4863 (2009)