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

• ChemBase ID: 44734
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1ccnc(c1C#N)N1CCNCC1
• Canonical SMILES: N#Cc1cccnc1N1CCNCC1
• InChI: InChI=1S/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2
• InChIKey: QSMNQUURWIAXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-Piperazinonicotinonitrile; 2-(Piperazin-1-yl)pyridine-3-carbonitrile; 1-(3-Cyanopyridin-2-yl)piperazine; 2-(Piperazin-1-yl)nicotinonitrile 98%; 2-piperazin-1-ylnicotinonitrile; 2-(piperazin-1-yl)nicotinonitrile

Database IDs

• CAS Number: 151021-42-0; 84951-44-0
• MDL Number: MFCD00190248
• PubChem SID: 162049497
• PubChem CID: 2737203

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1557577
• LogD (pH = 7.4): -0.5640742
• Log P: 0.7782426
• Molar Refractivity: 55.1202 cm^3
• Polarizability: 20.56441 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C; 105 - 107°C; 110 - 112 °C; 110-112°C
• Partition Coefficient: -0.091
• Hydrophobicity(logP): -0.237

Safety Information

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

Product Information

• Purity: >95%; 90%; 95%; 95+%