2-hydroxy-1-(piperazin-1-yl)propan-1-one

• ChemBase ID: 241149
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C(=O)(N1CCNCC1)C(O)C
• Canonical SMILES: CC(C(=O)N1CCNCC1)O
• InChI: InChI=1S/C7H14N2O2/c1-6(10)7(11)9-4-2-8-3-5-9/h6,8,10H,2-5H2,1H3
• InChIKey: JQRBBKFUEZDIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(piperazin-1-yl)propan-1-one
• Synonyms: 2-hydroxy-1-(piperazin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD11213712
• PubChem SID: 164297059
• PubChem CID: 13460159

CALCULATED PROPERTIES

• Acid pKa: 13.474436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6421218
• LogD (pH = 7.4): -1.9280909
• Log P: -1.3673483
• Molar Refractivity: 41.2108 cm^3
• Polarizability: 16.280312 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.304

Product Information

• Purity: 95%