3-(piperazin-1-yl)propanenitrile dihydrochloride

• ChemBase ID: 258733
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: N#CCCN1CCNCC1.Cl.Cl
• Canonical SMILES: N#CCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c8-2-1-5-10-6-3-9-4-7-10;;/h9H,1,3-7H2;2*1H
• InChIKey: OUXGKKZVESCRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)propanenitrile dihydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)propanenitrile dihydrochloride
• Synonyms: 3-(piperazin-1-yl)propanenitrile dihydrochloride

Database IDs

• MDL Number: MFCD11857863
• PubChem SID: 164314643
• PubChem CID: 43810801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6906824
• LogD (pH = 7.4): -2.3784254
• Log P: -0.572814
• Molar Refractivity: 40.5068 cm^3
• Polarizability: 15.7885475 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.528

Product Information

• Purity: 95%