3-{2-methylimidazo[1,2-a]pyridin-3-yl}piperazin-2-one

• ChemBase ID: 273015
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(n2c(nc1C)cccc2)C1C(=O)NCCN1
• Canonical SMILES: O=C1NCCNC1c1c(C)nc2n1cccc2
• InChI: InChI=1S/C12H14N4O/c1-8-11(10-12(17)14-6-5-13-10)16-7-3-2-4-9(16)15-8/h2-4,7,10,13H,5-6H2,1H3,(H,14,17)
• InChIKey: BJDQOZAIYBZYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methylimidazo[1,2-a]pyridin-3-yl}piperazin-2-one
• IUPAC Traditional name: 3-{2-methylimidazo[1,2-a]pyridin-3-yl}piperazin-2-one
• Synonyms: 3-{2-methylimidazo[1,2-a]pyridin-3-yl}piperazin-2-one

Database IDs

• MDL Number: MFCD20501901
• PubChem SID: 164328925
• PubChem CID: 54592714

CALCULATED PROPERTIES

• Acid pKa: 13.939012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5777712
• LogD (pH = 7.4): -0.7244767
• Log P: -0.69558233
• Molar Refractivity: 64.2332 cm^3
• Polarizability: 24.423645 Å^3
• Polar Surface Area: 58.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%