6-bromoimidazo[1,2-a]pyridine-8-carboxylic acid

• ChemBase ID: 64656
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(c2n(cc(c1)Br)ccn2)C(=O)O
• Canonical SMILES: Brc1cn2ccnc2c(c1)C(=O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-5-3-6(8(12)13)7-10-1-2-11(7)4-5/h1-4H,(H,12,13)
• InChIKey: XPFDJWFDQORPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoimidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 6-bromoimidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 6-Bromoimidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• CAS Number: 903129-78-2
• MDL Number: MFCD08448156
• PubChem SID: 162030395
• PubChem CID: 17750393

CALCULATED PROPERTIES

• Acid pKa: 1.9679517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14755507
• LogD (pH = 7.4): -0.98703974
• Log P: -0.110689886
• Molar Refractivity: 50.8154 cm^3
• Polarizability: 18.649046 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%