ethyl 5-bromopyrazine-2-carboxylate

• ChemBase ID: 67139
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(cnc(cn1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(cn1)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3
• InChIKey: YMWDNHSAHXMMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromopyrazine-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromopyrazine-2-carboxylate
• Synonyms: Ethyl 5-bromo-2-pyrazinecarboxylate

Database IDs

• CAS Number: 36070-83-4
• MDL Number: MFCD11044905
• PubChem SID: 162032875
• PubChem CID: 19962215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0583109
• LogD (pH = 7.4): 1.0583109
• Log P: 1.0583109
• Molar Refractivity: 46.6111 cm^3
• Polarizability: 17.902096 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+%