2-(piperazin-1-yl)acetonitrile hydrochloride

• ChemBase ID: 255803
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: N#CCN1CCNCC1.Cl
• Canonical SMILES: N#CCN1CCNCC1.Cl
• InChI: InChI=1S/C6H11N3.ClH/c7-1-4-9-5-2-8-3-6-9;/h8H,2-6H2;1H
• InChIKey: UWYYJZJKZPPCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)acetonitrile hydrochloride
• Synonyms: piperazin-1-ylacetonitrile hydrochloride

Database IDs

• MDL Number: MFCD10686692
• PubChem SID: 164311713
• PubChem CID: 42943447

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

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.745

Product Information

• Purity: 95%