2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetic acid

• ChemBase ID: 11650
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1=c2n(C(C1=O)(CC(=O)O)C)cccc2
• Canonical SMILES: OC(=O)CC1(C)C(=O)N=c2n1cccc2
• InChI: InChI=1S/C10H10N2O3/c1-10(6-8(13)14)9(15)11-7-4-2-3-5-12(7)10/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: LDFNPELUPZWWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetic acid
• IUPAC Traditional name: {3-methyl-2-oxoimidazo[1,2-a]pyridin-3-yl}acetic acid
• Synonyms: (3-Methyl-2-oxo-2,3-dihydro-imidazo[1,2-a]pyridin-3-yl)-acetic acid; 2-(3-methyl-2-oxo-2,3-dihydroimidazo[1,2-a]pyridin-3-yl)acetic acid; (3-Methyl-2-oxo-2,3-dihydroimidazo[1,2-a]pyridin-3-yl)acetic acid

Database IDs

• CAS Number: 436811-33-5
• MDL Number: MFCD03274736
• PubChem SID: 160974957
• PubChem CID: 2793015

CALCULATED PROPERTIES

• Acid pKa: 4.1636915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.495075
• LogD (pH = 7.4): -3.1997914
• Log P: -0.1419483
• Molar Refractivity: 53.4465 cm^3
• Polarizability: 19.732546 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.605

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%