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

• ChemBase ID: 173954
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methyl-2-phenylpiperazin-1-yl)pyridin-3-yl]methanol
• IUPAC Traditional name: [2-(4-methyl-2-phenylpiperazin-1-yl)pyridin-3-yl]methanol
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 14.641805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09736672
• LogD (pH = 7.4): 1.8641342
• Log P: 2.3220847
• Molar Refractivity: 85.792 cm^3
• Polarizability: 32.630997 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 113-115°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M320640

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