methyl 5-(bromomethyl)pyrazine-2-carboxylate

• ChemBase ID: 69157
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(cnc(cn1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cn1)CBr
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4-9-5(2-8)3-10-6/h3-4H,2H2,1H3
• InChIKey: OIGRHUBIDWZLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(bromomethyl)pyrazine-2-carboxylate
• Synonyms: Methyl 5-(bromomethyl)pyrazine-2-carboxylate

Database IDs

• CAS Number: 193966-70-0
• MDL Number: MFCD16036651
• PubChem SID: 162034886
• PubChem CID: 21973569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58143747
• LogD (pH = 7.4): 0.58143747
• Log P: 0.58143747
• Molar Refractivity: 45.7257 cm^3
• Polarizability: 17.759722 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%