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

• ChemBase ID: 51902
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c12n(ccc(c1)C(=O)O)ccn2
• Canonical SMILES: OC(=O)c1ccn2c(c1)ncc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-1-3-10-4-2-9-7(10)5-6/h1-5H,(H,11,12)
• InChIKey: TUKDVVKJZVLVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyridine-7-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-a]pyridine-7-carboxylic acid
• Synonyms: Imidazo[1,2-a]pyridine-7-carboxylic acid; 7-Carboxyimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 648423-85-2
• MDL Number: MFCD09834781
• PubChem SID: 162056665
• PubChem CID: 18364844

CALCULATED PROPERTIES

• Acid pKa: 3.109305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9125943
• LogD (pH = 7.4): -1.7440621
• Log P: -0.8868154
• Molar Refractivity: 43.1926 cm^3
• Polarizability: 15.656413 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 296 (dec) °C; 295-296°C(dec)

Safety Information

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

Product Information

• Purity: >95%