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

• ChemBase ID: 297357
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1ccn2c(c1)nc(c2Br)C(=O)O
• Canonical SMILES: OC(=O)c1nc2n(c1Br)cccc2
• InChI: InChI=1S/C8H5BrN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)
• InChIKey: UHBDEEITGHGHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 3-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid hydrate

Database IDs

• CAS Number: 354548-73-5
• MDL Number: MFCD22989342
• PubChem SID: 180682888
• PubChem CID: 16210784

CALCULATED PROPERTIES

• Acid pKa: 1.8635004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0722619
• LogD (pH = 7.4): -2.1827247
• Log P: 0.24919878
• Molar Refractivity: 50.2254 cm^3
• Polarizability: 18.696754 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%