3-oxo-3-(piperazin-1-yl)propanenitrile hydrochloride

• ChemBase ID: 238906
• Molecular Formular: C7H12ClN3O
• Molecular Mass: 189.64268
• Monoisotopic Mass: 189.0668897
• SMILES: C(=O)(N1CCNCC1)CC#N.Cl
• Canonical SMILES: N#CCC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C7H11N3O.ClH/c8-2-1-7(11)10-5-3-9-4-6-10;/h9H,1,3-6H2;1H
• InChIKey: CFNLENITWHTTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378654
• PubChem SID: 164294816
• PubChem CID: 71756264

CALCULATED PROPERTIES

• Acid pKa: 8.529926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4438422
• LogD (pH = 7.4): -1.768097
• Log P: -1.5262647
• Molar Refractivity: 40.3381 cm^3
• Polarizability: 15.502533 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.886

Product Information

• Purity: 95%