1-(4-methylpiperazin-1-yl)prop-2-en-1-one

• ChemBase ID: 249241
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1(C(=O)C=C)CCN(CC1)C
• Canonical SMILES: C=CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C8H14N2O/c1-3-8(11)10-6-4-9(2)5-7-10/h3H,1,4-7H2,2H3
• InChIKey: YVNNRQCAABDUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)prop-2-en-1-one
• Synonyms: 1-(4-methylpiperazin-1-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00584496
• PubChem SID: 164305151
• PubChem CID: 13742939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6194903
• LogD (pH = 7.4): -0.16820252
• Log P: 0.02047639
• Molar Refractivity: 44.9571 cm^3
• Polarizability: 17.228497 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%