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

• ChemBase ID: 63581
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12nc(Br)cnc1cc[nH]2
• Canonical SMILES: Brc1cnc2c(n1)[nH]cc2
• InChI: InChI=1S/C6H4BrN3/c7-5-3-9-4-1-2-8-6(4)10-5/h1-3H,(H,8,10)
• InChIKey: JOCWQJGZBIFQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260665-49-3
• MDL Number: MFCD18250185
• PubChem SID: 162029320
• PubChem CID: 57415839

CALCULATED PROPERTIES

• Acid pKa: 13.851489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3627002
• LogD (pH = 7.4): 1.3642303
• Log P: 1.36425
• Molar Refractivity: 40.8763 cm^3
• Polarizability: 16.002796 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%