2-(4-bromophenyl)-4,7-dichloroquinazoline

• ChemBase ID: 812107
• Molecular Formular: C14H7BrCl2N2
• Molecular Mass: 354.02878
• Monoisotopic Mass: 351.91696559
• SMILES: c1c(cc2nc(nc(c2c1)Cl)c1ccc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(cc1)c1nc(Cl)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C14H7BrCl2N2/c15-9-3-1-8(2-4-9)14-18-12-7-10(16)5-6-11(12)13(17)19-14/h1-7H
• InChIKey: NGPYFVCYASNVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-4,7-dichloroquinazoline
• IUPAC Traditional name: 2-(4-bromophenyl)-4,7-dichloroquinazoline
• Synonyms: 2-(4-BROMO-PHENYL)-4,7-DICHLORO-QUINAZOLINE

Database IDs

• CAS Number: 405933-94-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.979564
• LogD (pH = 7.4): 5.979567
• Log P: 5.979567
• Molar Refractivity: 92.5053 cm^3
• Polarizability: 32.84673 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%