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

• ChemBase ID: 70858
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c12cnc(cn1cc(n2)C(=O)O)Br
• Canonical SMILES: Brc1ncc2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C7H4BrN3O2/c8-5-3-11-2-4(7(12)13)10-6(11)1-9-5/h1-3H,(H,12,13)
• InChIKey: KEMAWFHELKESRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000018-56-3
• MDL Number: MFCD09414724
• PubChem SID: 162036566
• PubChem CID: 28875797

CALCULATED PROPERTIES

• Acid pKa: 3.20799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7383907
• LogD (pH = 7.4): -2.8896313
• Log P: 0.55958486
• Molar Refractivity: 49.1287 cm^3
• Polarizability: 17.935966 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%