5-methylimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 18529
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C9H8N2O2/c1-6-3-2-4-8-10-7(9(12)13)5-11(6)8/h2-5H,1H3,(H,12,13)
• InChIKey: ITABKLPNHAGZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 5-Methyl-imidazo[1,2-a]pyridine-2-carboxylic acid; 5-Methylimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 88751-06-8
• MDL Number: MFCD03419472
• PubChem SID: 160981836
• PubChem CID: 2062169

CALCULATED PROPERTIES

• Acid pKa: 2.0122485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.038687
• LogD (pH = 7.4): -2.3329086
• Log P: -0.6031928
• Molar Refractivity: 47.9703 cm^3
• Polarizability: 17.417921 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%