3-bromo-6-chloropyrazine-2-carboxylic acid

• ChemBase ID: 246917
• Molecular Formular: C5H2BrClN2O2
• Molecular Mass: 237.43858
• Monoisotopic Mass: 235.89881699
• SMILES: c1(nc(cnc1Br)Cl)C(=O)O
• Canonical SMILES: Clc1cnc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C5H2BrClN2O2/c6-4-3(5(10)11)9-2(7)1-8-4/h1H,(H,10,11)
• InChIKey: AFCNZNOFVBISIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260773-60-1
• MDL Number: MFCD13193673
• PubChem SID: 164302827
• PubChem CID: 71464147

CALCULATED PROPERTIES

• Acid pKa: 3.0368762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0490235
• LogD (pH = 7.4): -2.090217
• Log P: 1.3798307
• Molar Refractivity: 42.9595 cm^3
• Polarizability: 16.212427 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%; 95+%