2-hydroxy-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 271173
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(C(=O)CO)CCN(CC1)C
• Canonical SMILES: OCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C7H14N2O2/c1-8-2-4-9(5-3-8)7(11)6-10/h10H,2-6H2,1H3
• InChIKey: NXJMRIAKANWEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-hydroxy-1-(4-methylpiperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08436414
• PubChem SID: 164327083
• PubChem CID: 15068965

CALCULATED PROPERTIES

• Acid pKa: 13.632109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9711413
• LogD (pH = 7.4): -1.6735022
• Log P: -1.5530647
• Molar Refractivity: 42.0116 cm^3
• Polarizability: 16.280312 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.038

Product Information

• Purity: 95%