4-(piperazin-1-yl)butanenitrile

• ChemBase ID: 73344
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: N1CCN(CC1)CCCC#N
• Canonical SMILES: N#CCCCN1CCNCC1
• InChI: InChI=1S/C8H15N3/c9-3-1-2-6-11-7-4-10-5-8-11/h10H,1-2,4-8H2
• InChIKey: YWKVYGFJHOLYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)butanenitrile
• IUPAC Traditional name: 4-(piperazin-1-yl)butanenitrile
• Synonyms: 1-(3-Cyanopropyl)piperazine

Database IDs

• CAS Number: 5623-94-9
• MDL Number: MFCD03093804
• PubChem SID: 162038264
• PubChem CID: 2757977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4665155
• LogD (pH = 7.4): -2.133145
• Log P: -0.28415278
• Molar Refractivity: 45.2618 cm^3
• Polarizability: 17.63117 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant