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

• ChemBase编号: 254266
• 分子式: C14H18BrNO
• 平均质量: 296.20282
• 单一同位素质量: 295.0571762
• SMILES: N1(C(=O)C(Br)C(C)C)c2c(CCC1)cccc2
• Canonical SMILES: CC(C(C(=O)N1CCCc2c1cccc2)Br)C
• InChI: InChI=1S/C14H18BrNO/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,5,7,9H2,1-2H3
• InChIKey: ZKGIZBNYWFSKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one
• IUPAC传统名: 2-bromo-1-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutan-1-one
• 别名: 2-bromo-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one

登记号

• MDL号: MFCD09942473
• PubChem SID: 164310176
• PubChem CID: 24703253

理论计算性质

• Acid pKa: 18.819904
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7385778
• LogD (pH = 7.4): 3.7385778
• Log P: 3.7385778
• 摩尔折射率: 73.1737 cm^3
• 极化性: 28.163986 Å^3
• 极化表面积: 20.31 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

• 疏水性(logP): 3.981

产品相关信息

• 纯度: 95%