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

• ChemBase ID: 54315
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1c(ncc(c1)C#N)N1CCNCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C10H12N4/c11-7-9-1-2-10(13-8-9)14-5-3-12-4-6-14/h1-2,8,12H,3-6H2
• InChIKey: ZYNPMKJQFWNFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-Piperazin-1-yl-nicotinonitrile; 6-(piperazin-1-yl)pyridine-3-carbonitrile; 2-(1-Piperazino)pyridine-5-carbonitrile; 6-(Piperazin-1-yl)nicotinonitrile

Database IDs

• CAS Number: 149554-29-0
• MDL Number: MFCD00833024
• PubChem SID: 162059078
• PubChem CID: 2737184

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.17816
• LogD (pH = 7.4): -0.6068639
• Log P: 0.7782426
• Molar Refractivity: 55.1202 cm^3
• Polarizability: 20.56246 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C; 82-85°C
• Hydrophobicity(logP): -0.395

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%