2-methoxy-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 258124
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(C(=O)COC)CCNCC1
• Canonical SMILES: COCC(=O)N1CCNCC1
• InChI: InChI=1S/C7H14N2O2/c1-11-6-7(10)9-4-2-8-3-5-9/h8H,2-6H2,1H3
• InChIKey: YXPHKMZYEBWDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(piperazin-1-yl)ethanone
• Synonyms: 1-(methoxyacetyl)piperazine

Database IDs

• MDL Number: MFCD09043264
• PubChem SID: 164314034
• PubChem CID: 13715572

CALCULATED PROPERTIES

• Acid pKa: 19.813496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.567773
• LogD (pH = 7.4): -1.8537395
• Log P: -1.2929862
• Molar Refractivity: 41.4681 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%