3-amino-6-chloro-4-phenyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 159951
• 分子式: C15H11ClN2O
• 平均质量: 270.71364
• 单一同位素质量: 270.05599066
• SMILES: c1c(cc2c(c1)[nH]c(=O)c(c2c1ccccc1)N)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c(c(=O)[nH]2)N
• InChI: InChI=1S/C15H11ClN2O/c16-10-6-7-12-11(8-10)13(14(17)15(19)18-12)9-4-2-1-3-5-9/h1-8H,17H2,(H,18,19)
• InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-6-chloro-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-amino-6-chloro-4-phenyl-1H-quinolin-2-one
• 别名: 3-Amino-6-chloro-4-phenyl-carbostyril; 3-Amino-6-chloro-4-phenyl-2-quinolinone; 3-Amino-6-chloro-4-phenylcarbostyril

登记号

• CAS号: 5220-83-7
• PubChem SID: 162254086
• PubChem CID: 3810484

理论计算性质

• Acid pKa: 12.673417
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7503796
• LogD (pH = 7.4): 2.7503781
• Log P: 2.7503803
• 摩尔折射率: 87.2616 cm^3
• 极化性: 28.727415 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A603580

Intermediate in the preparation of Alprazolam impurities.

参考文献

• Hanawa, T., et al.: Drug Dev. Ind. Pharm., 26, 1199 (2000)
• Cheng, P., et al.: Bioorg. Med. Chem. Lett., 18, 3787 (2000)