2-amino-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one hydrochloride

• ChemBase编号: 48839
• 分子式: C14H21ClN2O
• 平均质量: 268.78234
• 单一同位素质量: 268.13424098
• SMILES: N1(C(=O)C(N)C(C)C)c2c(CCC1)cccc2.Cl
• Canonical SMILES: CC(C(C(=O)N1CCCc2c1cccc2)N)C.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-10(2)13(15)14(17)16-9-5-7-11-6-3-4-8-12(11)16;/h3-4,6,8,10,13H,5,7,9,15H2,1-2H3;1H
• InChIKey: RLJWJVLOOIQUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one hydrochloride
• IUPAC传统名: 2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutan-1-one hydrochloride
• 别名: 2-Amino-1-[3,4-dihydro-1(2H)-quinolinyl]-3-methyl-1-butanone hydrochloride

登记号

• MDL号: MFCD13562088
• PubChem SID: 162053602
• PubChem CID: 53409008

理论计算性质

• Acid pKa: 17.973114
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5375896
• LogD (pH = 7.4): 1.102483
• Log P: 2.091609
• 摩尔折射率: 68.7967 cm^3
• 极化性: 27.059471 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false