5-bromopyrazine-2-carboxylic acid

• ChemBase ID: 66901
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1(cnc(cn1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(cn1)Br
• InChI: InChI=1S/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
• InChIKey: NPJHCKULJAIWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-bromopyrazine-2-carboxylic acid
• Synonyms: 5-Bromo-2-pyrazinecarboxylic acid

Database IDs

• CAS Number: 876161-05-6
• MDL Number: MFCD09909672
• PubChem SID: 162032637
• PubChem CID: 18779790

CALCULATED PROPERTIES

• Acid pKa: 3.425531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5077423
• LogD (pH = 7.4): -2.8407683
• Log P: 0.5556088
• Molar Refractivity: 37.0934 cm^3
• Polarizability: 14.126762 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%