6-phenyl-2-(piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 50743
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: c1(nc(ccc1C#N)c1ccccc1)N1CCNCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCNCC1)c1ccccc1
• InChI: InChI=1S/C16H16N4/c17-12-14-6-7-15(13-4-2-1-3-5-13)19-16(14)20-10-8-18-9-11-20/h1-7,18H,8-11H2
• InChIKey: MCEDPAJHCUIRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-(piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-phenyl-2-(piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-Phenyl-2-piperazinonicotinonitrile

Database IDs

• MDL Number: MFCD14581648
• PubChem SID: 162055506
• PubChem CID: 45588427

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12142543
• LogD (pH = 7.4): 1.471311
• Log P: 2.8113184
• Molar Refractivity: 79.8844 cm^3
• Polarizability: 31.568857 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 79 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%