[(2-chlorophenyl)methyl](methyl)[2-(thiophen-2-yl)ethyl]amine hydrochloride

• ChemBase编号: 173477
• 分子式: C14H17Cl2NS
• 平均质量: 302.26248
• 单一同位素质量: 301.04587591
• SMILES: c1cc(sc1)CCN(Cc1ccccc1Cl)C.Cl
• Canonical SMILES: CN(Cc1ccccc1Cl)CCc1cccs1.Cl
• InChI: InChI=1S/C14H16ClNS.ClH/c1-16(9-8-13-6-4-10-17-13)11-12-5-2-3-7-14(12)15;/h2-7,10H,8-9,11H2,1H3;1H
• InChIKey: VHACBHIPXWCTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl](methyl)[2-(thiophen-2-yl)ethyl]amine hydrochloride
• IUPAC传统名: [(2-chlorophenyl)methyl](methyl)[2-(thiophen-2-yl)ethyl]amine hydrochloride
• 别名: N-[(2-Chlorophenyl)methyl]-N-methyl-2-thiopheneethanamine Hydrochloride; N-Methyl-N-[2-chlorobenzyl)]-2-thiopheneethanamine Hydrochloride

登记号

• CAS号: 1346604-98-5
• PubChem SID: 164229387
• PubChem CID: 71750260

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6880535
• LogD (pH = 7.4): 3.4568384
• Log P: 4.444703
• 摩尔折射率: 75.7734 cm^3
• 极化性: 29.244986 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M294585

An intermediate in Ticlopidine (T438325) synthesis.

参考文献

• Alles, et al.: J. Pharmacol. Exptl. Therap., 416, 94 (1948)