6-bromo-4-phenyl-1,2-dihydroquinazolin-2-one

• ChemBase ID: 113087
• Molecular Formular: C14H9BrN2O
• Molecular Mass: 301.13806
• Monoisotopic Mass: 299.98982492
• SMILES: c1(nc(=O)[nH]c2c1cc(cc2)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(nc(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C14H9BrN2O/c15-10-6-7-12-11(8-10)13(17-14(18)16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
• InChIKey: YFRZROIZOHWZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-phenyl-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 6-bromo-4-phenyl-1H-quinazolin-2-one
• Synonyms: 6-Bromo-4-phenyl-1H-quinazolin-2-one

Database IDs

• CAS Number: 33443-53-7
• MDL Number: MFCD00226657
• PubChem SID: 162098298
• PubChem CID: 63441

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.684962
• Acid pKa: 10.160847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 7.4): 3.684256
• Log P: 3.684971
• Molar Refractivity: 74.7531 cm^3
• Polarizability: 27.51909 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.563

Product Information

• Purity: 95+%