(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase编号: 44460
• 分子式: C17H18Cl3N
• 平均质量: 342.69052
• 单一同位素质量: 341.05048262
• SMILES: c12[C@H](c3cc(c(cc3)Cl)Cl)CC[C@@H](c1cccc2)NC.Cl
• Canonical SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1
• InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC传统名: sertraline hydrochloride
• 别名: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride; Sertraline HCl; (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride; Sertraline hydrochloride; Sertraline hydrochloride

登记号

• CAS号: 79559-97-0
• MDL号: MFCD00895772
• PubChem SID: 24278601; 162049223
• PubChem CID: 63009

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9396342
• LogD (pH = 7.4): 2.759919
• Log P: 5.1493
• 摩尔折射率: 85.741 cm^3
• 极化性: 33.5986 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: white powder
• 疏水性(logP): 5.347

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: QJ0352070
• 德国WGK号: 3
• TSCA收录: false
• 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: 5-HT Receptor
• 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)

产品相关信息

• 纯度: ≥98% (HPLC); 95%; 98%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C17H17NCl2 · HCl

详细说明

Sigma Aldrich - S6319

Biochem/physiol Actions
Selective serotonin reuptake inhibitor, antidepressant.