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

• ChemBase编号: 165532
• 分子式: C17H19Cl2N
• 平均质量: 308.24546
• 单一同位素质量: 307.08945497
• SMILES: c1cccc2c1[C@@H](CC[C@H]2c1ccc(cc1)Cl)NC.Cl
• Canonical SMILES: CN[C@@H]1CC[C@H](c2c1cccc2)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C17H18ClN.ClH/c1-19-17-11-10-14(12-6-8-13(18)9-7-12)15-4-2-3-5-16(15)17;/h2-9,14,17,19H,10-11H2,1H3;1H/t14-,17+;/m0./s1
• InChIKey: QTILPEMKUQBCMU-SQQLFYIASA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC传统名: (1R,4S)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• 别名: (1S-cis)-4-(4-Chlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine Hydrochloride; 3-Dechloro Sertraline Hydrochloride

登记号

• CAS号: 79646-00-7
• PubChem SID: 162259665
• PubChem CID: 54586860

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.3355713
• LogD (pH = 7.4): 2.155657
• Log P: 4.545255
• 摩尔折射率: 80.9362 cm^3
• 极化性: 31.732325 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: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 115-157°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D226650

Sertraline (S280000) derivative as antidepressant.

参考文献

• Welch, W.M., et al.: J. Med. Chem., 27, 1508 (1984)