1-(8-hydroxy-1,2-dihydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 159100
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: c1cc(c2c(c1)C=CN(C2)C(=O)C)O
• Canonical SMILES: CC(=O)N1C=Cc2c(C1)c(O)ccc2
• InChI: InChI=1S/C11H11NO2/c1-8(13)12-6-5-9-3-2-4-11(14)10(9)7-12/h2-6,14H,7H2,1H3
• InChIKey: TUUVXGSFDPJZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-hydroxy-1,2-dihydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-(8-hydroxy-1H-isoquinolin-2-yl)ethanone
• 别名: 2-Acetyl-3-dehydro-8-isoquinolinol

登记号

• PubChem SID: 162253235
• PubChem CID: 71312797

理论计算性质

• Acid pKa: 9.092939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.972429
• LogD (pH = 7.4): 0.96387446
• Log P: 0.9725391
• 摩尔折射率: 54.2555 cm^3
• 极化性: 20.443645 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A172280

Used in the synthesis of tetrahydroisoquinoline derivatives.