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

• ChemBase ID: 801793
• Molecular Formular: C5H2BrClN2O2
• Molecular Mass: 237.43858
• Monoisotopic Mass: 235.89881699
• SMILES: c1(c(nc(cn1)Br)C(=O)O)Cl
• Canonical SMILES: Brc1cnc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C5H2BrClN2O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H,10,11)
• InChIKey: FXUMWISGBXTKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-3-chloropyrazine-2-carboxylic acid
• Synonyms: 6-BROMO-3-CHLOROPYRAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.0233355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0614337
• LogD (pH = 7.4): -2.0919254
• Log P: 1.3798307
• Molar Refractivity: 42.9595 cm^3
• Polarizability: 16.224197 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%