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

• ChemBase ID: 67894
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n1(ccc2nc(cnc12)Br)C
• Canonical SMILES: Brc1cnc2c(n1)ccn2C
• InChI: InChI=1S/C7H6BrN3/c1-11-3-2-5-7(11)9-4-6(8)10-5/h2-4H,1H3
• InChIKey: HCNWBBQXABEWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217090-32-8
• MDL Number: MFCD12964054
• PubChem SID: 162033629
• PubChem CID: 52987641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5876601
• LogD (pH = 7.4): 1.5879227
• Log P: 1.587926
• Molar Refractivity: 45.773 cm^3
• Polarizability: 17.738132 Å^3
• Polar Surface Area: 30.71 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%