7-bromo-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 242252
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1(=O)c2c(ncn1C)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C9H7BrN2O/c1-12-5-11-8-4-6(10)2-3-7(8)9(12)13/h2-5H,1H3
• InChIKey: IFLDEWORNSLMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-bromo-3-methylquinazolin-4-one
• Synonyms: 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD20257650
• PubChem SID: 164298162
• PubChem CID: 58574514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7163881
• LogD (pH = 7.4): 1.7171606
• Log P: 1.7171705
• Molar Refractivity: 55.4189 cm^3
• Polarizability: 19.711845 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%