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

• ChemBase ID: 18307
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c1-6-2-3-11-5-7(9(12)13)10-8(11)4-6/h2-5H,1H3,(H,12,13)
• InChIKey: GWOWWQVYWZHBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 7-methylimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 7-Methylimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 80353-94-2
• MDL Number: MFCD03425067
• PubChem SID: 160981614
• PubChem CID: 1072555

CALCULATED PROPERTIES

• Acid pKa: 2.0122817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7296408
• LogD (pH = 7.4): -2.0227747
• Log P: -0.28436604
• Molar Refractivity: 47.8618 cm^3
• Polarizability: 17.418037 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C; 243 (dec) °C
• Hydrophobicity(logP): 2.232

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%