methyl 3,6-dibromopyrazine-2-carboxylate

• ChemBase ID: 68268
• Molecular Formular: C6H4Br2N2O2
• Molecular Mass: 295.91616
• Monoisotopic Mass: 293.86395138
• SMILES: c1(c(ncc(n1)Br)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Br)cnc1Br
• InChI: InChI=1S/C6H4Br2N2O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3
• InChIKey: OHKYQPNNVGHVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dibromopyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3,6-dibromopyrazine-2-carboxylate
• Synonyms: Methyl 3,6-dibromopyrazine-2-carboxylate

Database IDs

• CAS Number: 13301-04-7
• MDL Number: MFCD11976863
• PubChem SID: 162034000
• PubChem CID: 45480449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6757776
• LogD (pH = 7.4): 1.6757776
• Log P: 1.6757776
• Molar Refractivity: 50.3275 cm^3
• Polarizability: 19.346958 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%