2-methylimidazo[1,2-a]pyridine-3-carboxylic acid

• ChemBase ID: 31620
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(n2c(nc1C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C9H8N2O2/c1-6-8(9(12)13)11-5-3-2-4-7(11)10-6/h2-5H,1H3,(H,12,13)
• InChIKey: FBIUGCLQMKPURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylimidazo[1,2-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methylimidazo[1,2-a]pyridine-3-carboxylic acid
• Synonyms: 2-Methylimidazo[1,2-a]pyridine-3-carboxylic acid; 3-Carboxy-2-methylimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 21801-79-6
• MDL Number: MFCD00244615
• PubChem SID: 160994927
• PubChem CID: 89054

CALCULATED PROPERTIES

• Acid pKa: 2.5550144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5199263
• LogD (pH = 7.4): -2.8594253
• Log P: -1.0177178
• Molar Refractivity: 47.6616 cm^3
• Polarizability: 17.418503 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C; 170 °C
• Partition Coefficient: 0.649

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%