5-bromo-1H,2H,3H-imidazo[4,5-b]pyrazin-2-one

• ChemBase ID: 291712
• Molecular Formular: C5H3BrN4O
• Molecular Mass: 215.00752
• Monoisotopic Mass: 213.94902274
• SMILES: O=c1[nH]c2ncc(Br)nc2[nH]1
• Canonical SMILES: Brc1cnc2c(n1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C5H3BrN4O/c6-2-1-7-3-4(8-2)10-5(11)9-3/h1H,(H2,7,8,9,10,11)
• InChIKey: KNHWRTKKDFEAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H,2H,3H-imidazo[4,5-b]pyrazin-2-one
• IUPAC Traditional name: 5-bromo-1H,3H-imidazo[4,5-b]pyrazin-2-one
• Synonyms: 5-Bromo-1H-imidazo[4,5-b]pyrazin-2(3H)-one

Database IDs

• CAS Number: 1260763-85-6
• MDL Number: MFCD13193332
• PubChem SID: 180677243
• PubChem CID: 70700300

CALCULATED PROPERTIES

• Acid pKa: 10.060011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8732428
• LogD (pH = 7.4): 0.8723525
• Log P: 0.8732542
• Molar Refractivity: 44.773 cm^3
• Polarizability: 15.223424 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%