1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride

• ChemBase编号: 167197
• 分子式: C18H18ClFN2O
• 平均质量: 332.7997232
• 单一同位素质量: 332.10916911
• SMILES: c1c(ccc2c1COC2(c1ccc(cc1)F)CCCN)C#N.Cl
• Canonical SMILES: NCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C18H17FN2O.ClH/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18;/h2-7,10H,1,8-9,12,20H2;1H
• InChIKey: ZPPDJHFUISDGTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride
• IUPAC传统名: didemethylcitalopram hydrochloride
• 别名: 1-(3-Aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Hydrochloride; Didesmethylcitalopram Hydrochloride; Dinorcitalopram Hydrochloride; Lu 11-161 Hydrochloride; rac-Didesmethylcitalopram Hydrochloride; rac Didemethyl Citalopram Hydrochloride

登记号

• CAS号: 1189694-81-2
• PubChem SID: 162261330
• PubChem CID: 46781259

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07523038
• LogD (pH = 7.4): 0.34692684
• Log P: 2.9486759
• 摩尔折射率: 83.9509 cm^3
• 极化性: 32.078323 Å^3
• 极化表面积: 59.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 82-84°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D439476

A metabolite of Citalopram, an inhibitor of serotonin (5-HT) uptake. Used as an antidepressant.

参考文献

• Kugelberg, F.C., et al.: J. Anal. Toxicol., 28, 631 (2004)