2-(piperazin-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 253714
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(N2CCNCC2)nccc(C#N)c1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCNCC1
• InChI: InChI=1S/C10H12N4/c11-8-9-1-2-13-10(7-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2
• InChIKey: OHABWGYGWOWJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(piperazin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-piperazin-1-ylisonicotinonitrile

Database IDs

• MDL Number: MFCD09399029
• PubChem SID: 164309624
• PubChem CID: 16227986

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1765985
• LogD (pH = 7.4): -0.6038125
• Log P: 0.7782426
• Molar Refractivity: 55.1202 cm^3
• Polarizability: 20.562403 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.237

Product Information

• Purity: 95%