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

• ChemBase ID: 251333
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: C(=O)(N1CCNCC1)CC#N
• Canonical SMILES: N#CCC(=O)N1CCNCC1
• InChI: InChI=1S/C7H11N3O/c8-2-1-7(11)10-5-3-9-4-6-10/h9H,1,3-6H2
• InChIKey: KERYLWAUHKMDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07355825
• PubChem SID: 164307243
• PubChem CID: 7131694

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

• Melting Point: 273 - 276°C
• Hydrophobicity(logP): -0.886

Product Information

• Purity: 95%