4-(dimethylamino)-1-{1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-yl}butan-1-one hydrobromide

• ChemBase编号: 164796
• 分子式: C25H34BrFN2O2
• 平均质量: 493.4520632
• 单一同位素质量: 492.17876856
• SMILES: c1c(ccc2c1COC2(c1ccc(cc1)F)CCCN(C)C)C(=O)CCCN(C)C.Br
• Canonical SMILES: CN(CCCC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F)C.Br
• InChI: InChI=1S/C25H33FN2O2.BrH/c1-27(2)15-5-7-24(29)19-8-13-23-20(17-19)18-30-25(23,14-6-16-28(3)4)21-9-11-22(26)12-10-21;/h8-13,17H,5-7,14-16,18H2,1-4H3;1H
• InChIKey: IQYFEPLWMNMVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-{1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-yl}butan-1-one hydrobromide
• IUPAC传统名: 4-(dimethylamino)-1-{1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl}butan-1-one hydrobromide
• 别名: 4-(Dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuranyl]-1-butanone Dihydrochloride Salt; Citalopram Dimethylaminobutanone Dihydrochloride Salt

登记号

• CAS号: 1329745-98-3
• PubChem SID: 162258930
• PubChem CID: 71314877

理论计算性质

• Acid pKa: 16.28241
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5815833
• LogD (pH = 7.4): 0.541713
• Log P: 3.883028
• 摩尔折射率: 121.5848 cm^3
• 极化性: 46.561848 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C504990

Citalopram (C505000) impurity.

参考文献

• Akerman, K., et al.: Ther. Drug Monit., 20, 25 (1998)
• Greiner, C., et al.: J. Chromatogr. B, 848(, 391 (1998)