1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide

• ChemBase编号: 72645
• 分子式: C20H22BrFN2O
• 平均质量: 405.3038832
• 单一同位素质量: 404.08995355
• SMILES: c1(ccc(cc1)C1(c2c(CO1)cc(cc2)C#N)CCCN(C)C)F.Br
• Canonical SMILES: N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F.Br
• InChI: InChI=1S/C20H21FN2O.BrH/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;/h4-9,12H,3,10-11,14H2,1-2H3;1H
• InChIKey: WIHMBLDNRMIGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide
• IUPAC传统名: citalopram hydrobromide; recital hydrobromide; 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide
• 别名: 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile hydrobromide; Citalopram hydrobromide; Celexa; Cipramil; Citalopram Hydrobromide; (S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide; Nitalapram, LU-10-171, 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dizohydro-5-isobenzofurancarbonitrile Hydrobromide Salt; Citalopram, Hydrobromide Salt

登记号

• CAS号: 59729-32-7; 59729-33-8
• EC号: 261-890-6
• MDL号: MFCD02101306
• PubChem SID: 162037570; 24278335
• PubChem CID: 77995

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: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: solid; White Solid
• 熔点: 177-179°C

安全信息

• 保存条件: -20°C; -20°C Freezer
• RTECS编号: NP6313500
• 德国WGK号: 3
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: SSR
• 相关基因信息: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)
• 生物活性机理: 5HT re-uptake inhibitor

产品相关信息

• 成盐信息: HBr; Hydrobromide
• 应用领域: Antidepressant Drug
• Empirical Formula (Hill Notation): C20H21FN2O · HBr

详细说明

Selleck Chemicals - S1372

Research Area: Neurological Disease
Biological Activity:
Citalopram (Celexa, Cipramil) is an antidepressant drug of the selective serotonin reuptake inhibitor (SSRI) class. Most often used to treat major depression, it is also used on occasion in the treatment of body dysmorphic disorder, anxiety, and panic disorder. [1]

Sigma Aldrich - C7861

Biochem/physiol Actions
Potent and selective serotonin uptake inhibitor (Ki = 5.4 nM); antidepressant

Toronto Research Chemicals - C505000

An inhibitor of serotonin (5-HT) uptake. Used as an antidepressant.

参考文献

• http://en.wikipedia.org/wiki/Citalopram
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