1-(4-methylpiperazin-1-yl)propan-2-one

• ChemBase ID: 33088
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(CC(=O)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC(=O)C
• InChI: InChI=1S/C8H16N2O/c1-8(11)7-10-5-3-9(2)4-6-10/h3-7H2,1-2H3
• InChIKey: RJFFVAGYPXHKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)propan-2-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)propan-2-one
• Synonyms: 1-(4-Methylpiperazin-1-yl)acetone; 1-(4-methyl-1-piperazinyl)acetone

Database IDs

• CAS Number: 15885-04-8
• MDL Number: MFCD09864549
• PubChem SID: 160996395
• PubChem CID: 10534927

CALCULATED PROPERTIES

• Acid pKa: 18.472246
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0185914
• LogD (pH = 7.4): -0.44008425
• Log P: -0.15510212
• Molar Refractivity: 45.6739 cm^3
• Polarizability: 17.860615 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%