3,6-dibromopyrazine-2-carboxylic acid

• ChemBase ID: 68379
• Molecular Formular: C5H2Br2N2O2
• Molecular Mass: 281.88958
• Monoisotopic Mass: 279.84830131
• SMILES: c1(c(ncc(n1)Br)Br)C(=O)O
• Canonical SMILES: Brc1cnc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C5H2Br2N2O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H,10,11)
• InChIKey: MJOLIBQBOIULPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromopyrazine-2-carboxylic acid
• IUPAC Traditional name: 3,6-dibromopyrazine-2-carboxylic acid
• Synonyms: 3,6-Dibromopyrazine-2-carboxylic acid

Database IDs

• CAS Number: 957230-68-1
• MDL Number: MFCD13193674
• PubChem SID: 162034110
• PubChem CID: 53302220

CALCULATED PROPERTIES

• Acid pKa: 3.0421574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8941232
• LogD (pH = 7.4): -1.9394855
• Log P: 1.5298835
• Molar Refractivity: 45.5584 cm^3
• Polarizability: 17.396502 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%