8-bromo-6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 294826
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: O=c1[nH]cnc2c1cc(C)cc2Br
• Canonical SMILES: Cc1cc(Br)c2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C9H7BrN2O/c1-5-2-6-8(7(10)3-5)11-4-12-9(6)13/h2-4H,1H3,(H,11,12,13)
• InChIKey: KEBPNLDDFILTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-bromo-6-methyl-3H-quinazolin-4-one
• Synonyms: 8-Bromo-6-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 215115-09-6
• MDL Number: MFCDN/A8436N/A77
• PubChem SID: 180680357
• PubChem CID: 53430960

CALCULATED PROPERTIES

• Acid pKa: 10.159842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0068848
• LogD (pH = 7.4): 2.0062482
• Log P: 2.0069158
• Molar Refractivity: 55.5634 cm^3
• Polarizability: 19.648632 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%