2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 165134
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: C1CN(CC(N1c1ncccc1C#N)c1ccccc1)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C17H18N4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-11,13H2,1H3
• InChIKey: DHUHYBBSQWQGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-Methyl-2-phenylpiperazin-1-yl)-3-cyanopyridine; 2-(4-Methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile; 1-(3-Cyano-2-pyridyl)-4-methyl-2-phenylpiperazine

Database IDs

• CAS Number: 61337-88-0
• PubChem SID: 162259267
• PubChem CID: 9864066

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0488206
• LogD (pH = 7.4): 2.6436133
• Log P: 2.9455307
• Molar Refractivity: 84.6977 cm^3
• Polarizability: 32.01385 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Lactate; Methanol
• Apperance: Dark Brown Oil

DETAILS

Toronto Research Chemicals - C982165

Used in the preparation of Mirtazapine (M365000) impurities.