[2-(4-methyl-2-phenylpiperazin-1-yl)pyridin-3-yl]methanol

• ChemBase编号: 173954
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1c(c(ncc1)N1CCN(CC1c1ccccc1)C)CO
• Canonical SMILES: OCc1cccnc1N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C17H21N3O/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14/h2-9,16,21H,10-13H2,1H3
• InChIKey: PYZPABZGIRHQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methyl-2-phenylpiperazin-1-yl)pyridin-3-yl]methanol
• IUPAC传统名: [2-(4-methyl-2-phenylpiperazin-1-yl)pyridin-3-yl]methanol
• 别名: 1-(3-Hydroxymethyl-2-pyridyl)-4-methyl-2-phenylpiperazine; 1-[3-(Hydroxymethyl)pyridin-2-yl)-4-methyl-2-phenylpiperazine; 2-(4-Methyl-2-phenylpiperazin-1-yl)pyridine-3-methanol; Mirtazapine Impurity B; 2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinemethanol

登记号

• CAS号: 61337-89-1
• PubChem SID: 164229864
• PubChem CID: 10221435

理论计算性质

• Acid pKa: 14.641805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09736672
• LogD (pH = 7.4): 1.8641342
• Log P: 2.3220847
• 摩尔折射率: 85.792 cm^3
• 极化性: 32.630997 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 113-115°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M320640

An impurity found in Mirtazapine (M365000). Mirtazapine Impurity B.