(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile; oxalic acid

• ChemBase编号: 154953
• 分子式: C22H23FN2O5
• 平均质量: 414.4268232
• 单一同位素质量: 414.15910007
• SMILES: CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c1ccc(cc1)F.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.N#Cc1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
• InChIKey: KTGRHKOEFSJQNS-BDQAORGHSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile; oxalic acid
• IUPAC传统名: lexapro; oxalic acid
• 别名: S-(+)-Citalopram oxalate; S-(+)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile oxalate; Escitalopram oxalate; (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Ethanedioate; Escitalopram Oxalate; (S)-(+)-Citalopram Oxalate; Cipralex; (S)-Citalopram Oxalate

登记号

• CAS号: 219861-08-2
• MDL号: MFCD06407826
• PubChem SID: 162249091
• PubChem CID: 146571

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3290631
• LogD (pH = 7.4): 1.409549
• Log P: 3.7643042
• 摩尔折射率: 94.0202 cm^3
• 极化性: 35.7618 Å^3
• 极化表面积: 36.26 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: ≥15 mg/mL; Methanol
• 外观: White Solid; white to tan powder
• 熔点: 152-153°C

安全信息

• 保存条件: -20°C Freezer; desiccated
• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H21FN2O · C2H2O4

详细说明

Sigma Aldrich - E4786

Biochem/physiol Actions
Escitalopram is a selective serotonin reuptake inhibitor (SSRI), the S-enantiomer and eutomer of citalopram.

Toronto Research Chemicals - C505010

An inhibitor of serotonin (5-HT) uptake. Antidepressant.

参考文献

• Christensen, A.V., et al.: Eur. J. Pharmacol., 41, 153 (1977)
• Keller, M.B., et al.: J. Clin. Psychiatry, 61, 896 (1977)
• Von Moltke, L.L., et al.: Drug Metab. Dispos., 29, 1102 (1977)