3-bromoimidazo[1,2-a]pyridine-7-carboxylic acid

• ChemBase ID: 89636
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: n12ccc(cc1ncc2Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccn2c(c1)ncc2Br
• InChI: InChI=1S/C8H5BrN2O2/c9-6-4-10-7-3-5(8(12)13)1-2-11(6)7/h1-4H,(H,12,13)
• InChIKey: NBXDWHKFUACMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyridine-7-carboxylic acid
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyridine-7-carboxylic acid
• Synonyms: 3-Bromoimidazo[1,2-a]pyridine-7-carboxylic acid; 3-Bromo-7-carboxyimidazo[1,2-a]pyridine; 3-Bromoimidazo[1,2-a]pyridine-7-carboxylic acid

Database IDs

• MDL Number: MFCD21602377
• PubChem SID: 162104705
• PubChem CID: 66222606

CALCULATED PROPERTIES

• Acid pKa: 3.437194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7758069
• LogD (pH = 7.4): -2.2847934
• Log P: -0.26357928
• Molar Refractivity: 50.5974 cm^3
• Polarizability: 18.68873 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282-285(dec.)°C; 282-285°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%