1-(piperazin-1-yl)propan-1-one

• ChemBase ID: 74322
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(CCNCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCNCC1
• InChI: InChI=1S/C7H14N2O/c1-2-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3
• InChIKey: YEQAMPOYHLICPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(piperazin-1-yl)propan-1-one
• Synonyms: 1-(Piperazin-1-yl)propan-1-one; 1-(Propanoyl)piperazine

Database IDs

• CAS Number: 76816-54-1
• MDL Number: MFCD04973346
• PubChem SID: 162039241
• PubChem CID: 3844375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.693224
• LogD (pH = 7.4): -0.9791702
• Log P: -0.4183287
• Molar Refractivity: 39.6416 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/0.2mm

Safety Information

• Storage Warning: Harmful/Irritant