methyl (2S)-2-(2-chlorophenyl)-2-{methyl[2-(thiophen-2-yl)ethyl]amino}acetate

• ChemBase编号: 164919
• 分子式: C16H18ClNO2S
• 平均质量: 323.83762
• 单一同位素质量: 323.0746775
• SMILES: C(CN([C@@H](c1c(cccc1)Cl)C(=O)OC)C)c1cccs1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1Cl)N(CCc1cccs1)C
• InChI: InChI=1S/C16H18ClNO2S/c1-18(10-9-12-6-5-11-21-12)15(16(19)20-2)13-7-3-4-8-14(13)17/h3-8,11,15H,9-10H2,1-2H3/t15-/m0/s1
• InChIKey: ABZKNRNOULMZHY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(2-chlorophenyl)-2-{methyl[2-(thiophen-2-yl)ethyl]amino}acetate
• IUPAC传统名: methyl (2S)-2-(2-chlorophenyl)-2-{methyl[2-(thiophen-2-yl)ethyl]amino}acetate
• 别名: Methyl (2S)-(2-Chlorophenyl)-2-[N-methyl-N-(2-thiophen-2-ylethyl)amino]acetate; Methyl (2S)-(2-Chlorophenyl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanoate; Clopidogrel Impurity I; S-Clopidogrel N-Methyl Impurity

登记号

• PubChem SID: 162259053
• PubChem CID: 71314960

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6204624
• LogD (pH = 7.4): 4.261414
• Log P: 4.2805367
• 摩尔折射率: 86.3724 cm^3
• 极化性: 33.70726 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C587290

An open ring impurity of Clopidogrel (C587250).