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

• ChemBase ID: 65026
• Molecular Formular: C6H3BrIN3
• Molecular Mass: 323.91659
• Monoisotopic Mass: 322.85550711
• SMILES: c1(cnc2c(n1)c(c[nH]2)I)Br
• Canonical SMILES: Brc1cnc2c(n1)c(I)c[nH]2
• InChI: InChI=1S/C6H3BrIN3/c7-4-2-10-6-5(11-4)3(8)1-9-6/h1-2H,(H,9,10)
• InChIKey: ULGMTONBTOMHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 875781-44-5
• MDL Number: MFCD09878696
• PubChem SID: 162030765
• PubChem CID: 44118277

CALCULATED PROPERTIES

• Acid pKa: 12.416527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.293122
• LogD (pH = 7.4): 2.2931895
• Log P: 2.2931945
• Molar Refractivity: 54.2388 cm^3
• Polarizability: 21.50576 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+%; 98%