2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carboxylic acid

• ChemBase ID: 43380
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: c12nc(cn2cccc1C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cn2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C14H9BrN2O2/c15-10-5-3-9(4-6-10)12-8-17-7-1-2-11(14(18)19)13(17)16-12/h1-8H,(H,18,19)
• InChIKey: SXHVLMWQNVEPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 2-(4-Bromophenyl)imidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• CAS Number: 133427-42-6
• MDL Number: MFCD09864798
• PubChem SID: 162048143
• PubChem CID: 26369203

CALCULATED PROPERTIES

• Acid pKa: 3.1557333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1764886
• LogD (pH = 7.4): -0.1613875
• Log P: 2.063393
• Molar Refractivity: 75.5796 cm^3
• Polarizability: 29.29965 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 238 °C; 235-238°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%