9b-(4-chlorophenyl)(2,2,3,3-2H4)-1H,2H,3H,5H,9bH-imidazolidino[2,1-a]isoindol-5-ol

• ChemBase编号: 164526
• 分子式: C16H15ClN2O
• 平均质量: 286.7561
• 单一同位素质量: 286.08729079
• SMILES: c1ccc2c(c1)C(N1C2(NCC1)c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C12NCCN2C(c2c1cccc2)O
• InChI: InChI=1S/C16H15ClN2O/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16/h1-8,15,18,20H,9-10H2
• InChIKey: IBYCREMIHFSWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9b-(4-chlorophenyl)(2,2,3,3-^2H₄)-1H,2H,3H,5H,9bH-imidazolidino[2,1-a]isoindol-5-ol
• IUPAC传统名: 9b-(4-chlorophenyl)(2,2,3,3-^2H₄)-1H,5H-imidazolidino[2,1-a]isoindol-5-ol
• 别名: 9b-(p-Chlorophenyl)-2,3,5,9b-tetrahydro-1H-imidazo[2,1-a]isoindol-5-ol-d4; 9b-(4-Chlorophenyl)-2,3,5,9b-tetrahydro-1H-imidazo[2,1-a]isoindol-5-ol-d4

登记号

• PubChem SID: 162258661
• PubChem CID: 71314789

理论计算性质

• Acid pKa: 12.713761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8063834
• LogD (pH = 7.4): 3.6224465
• Log P: 3.6544204
• 摩尔折射率: 79.2032 cm^3
• 极化性: 31.341389 Å^3
• 极化表面积: 35.5 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

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C378512

Used in the preparation of imidazoisoindoles and their analogs for the treatment of respiratory syncytial virus infections. Mazindol (M198500) intermediate.