methyl 5-bromopyrazine-2-carboxylate

• ChemBase ID: 67118
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(cnc(cn1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cn1)Br
• InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)4-2-9-5(7)3-8-4/h2-3H,1H3
• InChIKey: PVTAJWAGBTWOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromopyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromopyrazine-2-carboxylate
• Synonyms: Methyl 5-bromopyrazine-2-carboxylate

Database IDs

• CAS Number: 210037-58-4
• MDL Number: MFCD09991715
• PubChem SID: 162032854
• PubChem CID: 27282430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7015029
• LogD (pH = 7.4): 0.7015029
• Log P: 0.7015029
• Molar Refractivity: 41.8625 cm^3
• Polarizability: 16.116104 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%