2-(piperazin-1-yl)acetonitrile dihydrochloride

• ChemBase ID: 267688
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: N#CCN1CCNCC1.Cl.Cl
• Canonical SMILES: N#CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c7-1-4-9-5-2-8-3-6-9;;/h8H,2-6H2;2*1H
• InChIKey: ZLVDRNAICQRMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547616
• PubChem SID: 164323598
• PubChem CID: 47003080

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: 179 - 181°C
• Hydrophobicity(logP): -0.745

Product Information

• Purity: 95%