(chloromethyl)({3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl})dimethylazanium chloride

• ChemBase编号: 164438
• 分子式: C21H23Cl2FN2O
• 平均质量: 409.3245232
• 单一同位素质量: 408.11714695
• SMILES: c1(ccc2c(c1)CO[C@]2(c1ccc(cc1)F)CCC[N+](CCl)(C)C)C#N.[Cl-]
• Canonical SMILES: N#Cc1ccc2c(c1)CO[C@@]2(CCC[N+](CCl)(C)C)c1ccc(cc1)F.[Cl-]
• InChI: InChI=1S/C21H23ClFN2O.ClH/c1-25(2,15-22)11-3-10-21(18-5-7-19(23)8-6-18)20-9-4-16(13-24)12-17(20)14-26-21;/h4-9,12H,3,10-11,14-15H2,1-2H3;1H/q+1;/p-1/t21-;/m0./s1
• InChIKey: NBPWOQRBNRRAJK-BOXHHOBZSA-M

名称和登记号

名称

• IUPAC标准名: (chloromethyl)({3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl})dimethylazanium chloride
• IUPAC传统名: (chloromethyl)({3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl})dimethylazanium chloride
• 别名: (1S)-N-(Chloromethyl)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-N,N-dimethyl- 1-isobenzofuranpropanaminium Chloride; N-Chloromethyl Escitalopram Chloride; N-Chloromethyl (S)-Citalopram Chloride

登记号

• PubChem SID: 162258573
• PubChem CID: 71314770

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.21572456
• LogD (pH = 7.4): 0.21572456
• Log P: 0.21572456
• 摩尔折射率: 114.5732 cm^3
• 极化性: 39.3847 Å^3
• 极化表面积: 33.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: >116°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C369340

N-Chloromethyl (S)-Citalopram is an impurity detected in Escitalopram (C505010) bulk drug.

参考文献

• Burke, W., et al.: J. Clin. Psychiary., 4, 20 (2002)
• Andersen, S., et al.: J. Pharm. Biomed. Sci., 33, 263 (2002)