7-bromo-5H-pyrrolo[2,3-b]pyrazine

• ChemBase ID: 63577
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12[nH]cc(Br)c1nccn2
• Canonical SMILES: Brc1c[nH]c2c1nccn2
• InChI: InChI=1S/C6H4BrN3/c7-4-3-10-6-5(4)8-1-2-9-6/h1-3H,(H,9,10)
• InChIKey: BIVCAYYYCIWBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5H-pyrrolo[2,3-b]pyrazine
• IUPAC Traditional name: 7-bromo-5H-pyrrolo[2,3-b]pyrazine
• Synonyms: 3-Bromo-4,7-diazaindole

Database IDs

• CAS Number: 56015-31-7
• MDL Number: MFCD09834812
• PubChem SID: 162029316
• PubChem CID: 12207193

CALCULATED PROPERTIES

• Acid pKa: 12.611488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1583873
• LogD (pH = 7.4): 1.1587211
• Log P: 1.158728
• Molar Refractivity: 40.0341 cm^3
• Polarizability: 15.956937 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%