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

• ChemBase ID: 74325
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1CCN(CC1)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)N1CCNCC1)C
• InChI: InChI=1S/C8H16N2O/c1-7(2)8(11)10-5-3-9-4-6-10/h7,9H,3-6H2,1-2H3
• InChIKey: JPULDXYXDMNTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(piperazin-1-yl)propan-1-one
• Synonyms: 1-(2-Methylpropanoyl)piperazine; 1-Isobutanoylpiperazine; 1-(2-Methylpropionoyl)piperazine; 2-Methyl-1-(piperazin-1-yl)propan-1-one

Database IDs

• CAS Number: 71260-16-7
• MDL Number: MFCD04973344
• PubChem SID: 162039244
• PubChem CID: 2761409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1502247
• LogD (pH = 7.4): -0.43617338
• Log P: 0.12465757
• Molar Refractivity: 44.2161 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/0.15mm

Safety Information

• Storage Warning: Harmful