7-(4-hydroxybutoxy)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 167712
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: c12c(cc(cc1)OCCCCO)NC(=O)CC2
• Canonical SMILES: OCCCCOc1ccc2c(c1)NC(=O)CC2
• InChI: InChI=1S/C13H17NO3/c15-7-1-2-8-17-11-5-3-10-4-6-13(16)14-12(10)9-11/h3,5,9,15H,1-2,4,6-8H2,(H,14,16)
• InChIKey: KRICLZOCASGBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-hydroxybutoxy)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(4-hydroxybutoxy)-3,4-dihydro-1H-quinolin-2-one
• 别名: 3,4-Dihydro-7-(4-hydroxybutoxy)-2(1H)-quinolinone

登记号

• CAS号: 889443-20-3
• PubChem SID: 162261845
• PubChem CID: 71316195

理论计算性质

• Acid pKa: 13.5106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.246168
• LogD (pH = 7.4): 1.2461677
• Log P: 1.246168
• 摩尔折射率: 66.4514 cm^3
• 极化性: 24.988073 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449540

3,4-Dihydro-7-(4-hydroxybutoxy)-2(1H)-quinolinone is an impurity of the selective dopamine D2-receptor antagonist, Aripiprazole (A771000).

参考文献

• Zhao, H. et al.: Zhong. Yiy. Gong. Zaz., 37, 580 (2006)