2-(methylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one hydrochloride

• ChemBase编号: 48782
• 分子式: C12H17ClN2O
• 平均质量: 240.72918
• 单一同位素质量: 240.10294085
• SMILES: N1(c2c(CCC1)cccc2)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)N1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-13-9-12(15)14-8-4-6-10-5-2-3-7-11(10)14;/h2-3,5,7,13H,4,6,8-9H2,1H3;1H
• InChIKey: CAEOZWRFNBWOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one hydrochloride
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(methylamino)ethanone hydrochloride
• 别名: 2-(methylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one hydrochloride; 1-[3,4-Dihydro-1(2H)-quinolinyl]-2-(methylamino)-1-ethanone hydrochloride

登记号

• MDL号: MFCD13562036
• PubChem SID: 162053545
• PubChem CID: 50988524

理论计算性质

• Acid pKa: 17.640226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7220844
• LogD (pH = 7.4): -0.04243665
• Log P: 1.06793
• 摩尔折射率: 60.0818 cm^3
• 极化性: 23.370764 Å^3
• 极化表面积: 32.34 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

• 熔点: 181 - 183°C
• 疏水性(logP): 1.46

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%