5-(4-chlorophenyl)(2,2,3,3-2H4)-2H,3H,5H-imidazo[2,1-a]isoindol-5-ol

• ChemBase编号: 172560
• 分子式: C16H13ClN2O
• 平均质量: 284.74022
• 单一同位素质量: 284.07164073
• SMILES: c1ccc2c(c1)C(N1C2=NCC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)c2ccccc2C2=NCCN12
• InChI: InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
• InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)(2,2,3,3-^2H₄)-2H,3H,5H-imidazo[2,1-a]isoindol-5-ol
• IUPAC传统名: 5-(4-chlorophenyl)(2,2,3,3-^2H₄)imidazo[2,1-a]isoindol-5-ol
• 别名: 5-(4-Chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol-d4; 5-(4-Chlorophenyl)-2,3-dihydro-5-hydroxy-5H-imidazo[2,1-a]isoindole-d4; 5-Hydroxy-5-p-chlorophenyl-2,3-dihydro-5H-imidazo[2,1-a]isoindole-d4; AN 448-d4; Magrilon-d4; Mazanor-d4; Mazildene-d4; Mazindol-d4; SaH 42548-d4; Sanorex-d4; Terenac-d4; Teronac-d4; Mazindol-d4

登记号

• CAS号: 1246815-50-8
• PubChem SID: 164228470
• PubChem CID: 71749912

理论计算性质

• Acid pKa: 11.61332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4254982
• LogD (pH = 7.4): 3.435128
• Log P: 3.435279
• 摩尔折射率: 79.4221 cm^3
• 极化性: 30.1431 Å^3
• 极化表面积: 35.83 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: DMSO
• 外观: Off-White Solid
• 熔点: 180-185°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - M198502

Labelled Mazindol (M198500). Clinical trials as appetite depressant. Anorexic; CNS stimulant. Controlled substance (stimulant).

参考文献

• Sirtori, C., et al.: Am. J. Med. Sci., 261, 341 (1971)
• Hadler, A.J., et al.: J. Clin. Pharmacol., 12, 453 (1971)
• Thompson, D.A., et al.: Metabolism., 30, 1015 (1971)