2-(piperazin-1-yl)acetonitrile

• ChemBase ID: 117312
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: N#CCN1CCNCC1
• Canonical SMILES: N#CCN1CCNCC1
• InChI: InChI=1S/C6H11N3/c7-1-4-9-5-2-8-3-6-9/h8H,2-6H2
• InChIKey: XHOHVIKZCDXJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(piperazin-1-yl)acetonitrile
• Synonyms: Piperazin-1-yl-acetonitrile dihydrochloride

Database IDs

• PubChem SID: 162107133
• PubChem CID: 15522031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9249275
• LogD (pH = 7.4): -2.6114419
• Log P: -0.80982673
• Molar Refractivity: 35.8074 cm^3
• Polarizability: 13.946965 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.088

Product Information

• Purity: 95+%
• Salt Data: 2 HCl