3-(4-bromophenyl)-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 234023
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11BrN2O/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12/h2-9H,1H3
• InChIKey: HNDXCNZDFXGBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-bromophenyl)-2-methylquinazolin-4-one
• Synonyms: 3-(4-bromophenyl)-2-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 1788-95-0
• MDL Number: MFCD00437360
• PubChem SID: 164289933
• PubChem CID: 63377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4238276
• LogD (pH = 7.4): 3.4238276
• Log P: 3.4238276
• Molar Refractivity: 79.687 cm^3
• Polarizability: 29.324896 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.324

Product Information

• Purity: 95%