6-bromoimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 66412
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c12ccc(cn1cc(n2)C(=O)O)Br
• Canonical SMILES: Brc1ccc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)
• InChIKey: FQBFPVLZLNEQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromoimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid hydrate; 6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 749849-14-7
• MDL Number: MFCD22989345; MFCD04116918
• PubChem SID: 162032150
• PubChem CID: 2757018

CALCULATED PROPERTIES

• Acid pKa: 2.0111961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49928984
• LogD (pH = 7.4): -1.7851048
• Log P: -0.0021743814
• Molar Refractivity: 50.4434 cm^3
• Polarizability: 18.652279 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.58

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%