6-bromo-3-hydroxypyrazine-2-carboxylic acid

• ChemBase ID: 291361
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: O=C(c1nc(Br)cnc1O)O
• Canonical SMILES: Brc1cnc(c(n1)C(=O)O)O
• InChI: InChI=1S/C5H3BrN2O3/c6-2-1-7-4(9)3(8-2)5(10)11/h1H,(H,7,9)(H,10,11)
• InChIKey: VMCUQNUHUVHRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-hydroxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-3-hydroxypyrazine-2-carboxylic acid
• Synonyms: 6-Bromo-3-hydroxypyrazine-2-carboxylic acid

Database IDs

• CAS Number: 1260667-67-1
• MDL Number: MFCD18250199
• PubChem SID: 180676892
• PubChem CID: 70700259

CALCULATED PROPERTIES

• Acid pKa: 2.9241176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0347468
• LogD (pH = 7.4): -1.9864721
• Log P: 1.4965011
• Molar Refractivity: 39.3878 cm^3
• Polarizability: 14.868471 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%