2-amino-7-bromo-3,4-dihydroquinazolin-4-one

• ChemBase ID: 811056
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 240.05674
• Monoisotopic Mass: 238.96942383
• SMILES: c1c(cc2nc([nH]c(=O)c2c1)N)Br
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]c2=O)N
• InChI: InChI=1S/C8H6BrN3O/c9-4-1-2-5-6(3-4)11-8(10)12-7(5)13/h1-3H,(H3,10,11,12,13)
• InChIKey: ZEZJZZPBSKSEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-bromo-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-amino-7-bromo-3H-quinazolin-4-one
• Synonyms: 2-AMINO-7-BROMO-3H-QUINAZOLIN-4-ONE

Database IDs

• CAS Number: 885277-56-5

CALCULATED PROPERTIES

• Acid pKa: 11.407204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1628281
• LogD (pH = 7.4): 1.26453
• Log P: 1.2658143
• Molar Refractivity: 53.8115 cm^3
• Polarizability: 19.081562 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%