1-(3-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 238832
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)C)CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)C
• InChI: InChI=1S/C7H14N2O/c1-6-5-9(7(2)10)4-3-8-6/h6,8H,3-5H2,1-2H3
• InChIKey: BRAYYCBKNOERRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methylpiperazin-1-yl)ethanone
• Synonyms: 1-(3-methylpiperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD16811439
• PubChem SID: 164294742
• PubChem CID: 10749289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.053268
• LogD (pH = 7.4): -1.3275046
• Log P: -0.7022895
• Molar Refractivity: 39.4335 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.308

Product Information

• Purity: 95%