1-bromo-3-methylimidazo[1,5-a]pyrazine

• ChemBase ID: 67039
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c12cnccn1c(nc2Br)C
• Canonical SMILES: Brc1nc(n2c1cncc2)C
• InChI: InChI=1S/C7H6BrN3/c1-5-10-7(8)6-4-9-2-3-11(5)6/h2-4H,1H3
• InChIKey: GBRDDLIUWYQWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methylimidazo[1,5-a]pyrazine
• IUPAC Traditional name: 1-bromo-3-methylimidazo[1,5-a]pyrazine
• Synonyms: 1-Bromo-3-methylimidazo[1,5-a]pyrazine

Database IDs

• CAS Number: 56481-29-9
• MDL Number: MFCD09999201
• PubChem SID: 162032775
• PubChem CID: 296224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14972769
• LogD (pH = 7.4): 0.28109482
• Log P: 0.2910726
• Molar Refractivity: 47.0855 cm^3
• Polarizability: 17.723259 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%