(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride

• ChemBase编号: 166421
• 分子式: C19H20ClFN2O
• 平均质量: 346.8263032
• 单一同位素质量: 346.12481917
• SMILES: c1(ccc2c(c1)CO[C@@]2(c1ccc(cc1)F)CCCNC)C#N.Cl
• Canonical SMILES: CNCCC[C@@]1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C19H19FN2O.ClH/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;/h3-8,11,22H,2,9-10,13H2,1H3;1H/t19-;/m1./s1
• InChIKey: DYIZNULSIBGJPJ-FSRHSHDFSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride
• IUPAC传统名: (1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile hydrochloride
• 别名: (1R)-1-(4-Fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-5-isobenzofurancarbonitrile Hydrochloride; (R)-(-)-N-Demethylcitalopram Hydrochloride; (R)-Desmethyl Citalopram Hydrochloride

登记号

• CAS号: 144010-85-5
• PubChem SID: 162260554
• PubChem CID: 46781156

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1461039
• LogD (pH = 7.4): 0.49438983
• Log P: 3.3812563
• 摩尔折射率: 88.7255 cm^3
• 极化性: 33.919804 Å^3
• 极化表面积: 45.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 70-72°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D291565

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

参考文献

• Yue, Q., et al.: Br. J. Clin. Pharm., 28, 639 (1989)
• Milne, R., et al.: Drugs, 41, 450 (1989)
• Personne, M., et al.: J. Toxicol. Clin. Toxicol., 35, 237 (1989)
• Olesen, O., et al.: Pharmacology, 59, 298 (1989)
• Zheng, Z., et al.: Ther. Drug Monit., 22, 2