4-[4-(benzyloxy)phenyl]-3-bromo-7-methoxy-1,2-dihydronaphthalene

• ChemBase编号: 162836
• 分子式: C24H21BrO2
• 平均质量: 421.32634
• 单一同位素质量: 420.07249191
• SMILES: c1c(cc2c(c1)C(=C(CC2)Br)c1ccc(cc1)OCc1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCc1ccccc1)Br
• InChI: InChI=1S/C24H21BrO2/c1-26-21-12-13-22-19(15-21)9-14-23(25)24(22)18-7-10-20(11-8-18)27-16-17-5-3-2-4-6-17/h2-8,10-13,15H,9,14,16H2,1H3
• InChIKey: AGUZMTPOIVMGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)phenyl]-3-bromo-7-methoxy-1,2-dihydronaphthalene
• IUPAC传统名: 1-[4-(benzyloxy)phenyl]-2-bromo-6-methoxy-3,4-dihydronaphthalene
• 别名: 2-Bromo-3,4-dihydro-6-methoxy-1-[4-(phenylmethoxy)phenyl]naphthalene

登记号

• CAS号: 869006-52-0
• PubChem SID: 162256971
• PubChem CID: 53434930

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.234171
• LogD (pH = 7.4): 6.234171
• Log P: 6.234171
• 摩尔折射率: 123.4367 cm^3
• 极化性: 43.49596 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - B683700

Lasofoxifene intermediate.

参考文献

• Blizzard, T., et al.: Bioorg. Med. Chem. Lett., 15, 5124 (2005)