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

• ChemBase ID: 73950
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1c(c(ncc1)C#N)N1CCNCC1
• Canonical SMILES: N#Cc1nccnc1N1CCNCC1
• InChI: InChI=1S/C9H11N5/c10-7-8-9(13-2-1-12-8)14-5-3-11-4-6-14/h1-2,11H,3-6H2
• InChIKey: WPPOBKHQDPIZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-(piperazin-1-yl)pyrazine-2-carbonitrile
• Synonyms: 2-Cyano-3-(piperazin-1-yl)pyrazine; 3-(Piperazin-1-yl)pyrazine-2-carbonitrile

Database IDs

• CAS Number: 306935-30-8
• MDL Number: MFCD00728813
• PubChem SID: 162038869
• PubChem CID: 2760441

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.963474
• LogD (pH = 7.4): -1.3523678
• Log P: -0.053579494
• Molar Refractivity: 52.5913 cm^3
• Polarizability: 19.68933 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C

Safety Information

• Storage Warning: Harmful/Irritant