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

• ChemBase ID: 286951
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1cc(cc2c1[nH]c(nc2=O)C)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)nc([nH]2)C
• InChI: InChI=1S/C9H7BrN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
• InChIKey: MNYWPPKPTICBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-2-methyl-1H-quinazolin-4-one
• Synonyms: 6-Bromo-2-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 5426-59-5
• MDL Number: MFCD00548197
• PubChem SID: 180672482
• PubChem CID: 225168

CALCULATED PROPERTIES

• Acid pKa: 8.573959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0594554
• LogD (pH = 7.4): 2.0330882
• Log P: 2.059804
• Molar Refractivity: 54.5793 cm^3
• Polarizability: 19.900806 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%