6-bromo-2-chloro-4-phenylquinazoline

• ChemBase ID: 113205
• Molecular Formular: C14H8BrClN2
• Molecular Mass: 319.58372
• Monoisotopic Mass: 317.95593795
• SMILES: c12c(nc(nc1ccc(c2)Br)Cl)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(nc(n2)Cl)c1ccccc1
• InChI: InChI=1S/C14H8BrClN2/c15-10-6-7-12-11(8-10)13(18-14(16)17-12)9-4-2-1-3-5-9/h1-8H
• InChIKey: XHAZRLJQCFZAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-4-phenylquinazoline
• IUPAC Traditional name: 6-bromo-2-chloro-4-phenylquinazoline
• Synonyms: 6-Bromo-2-chloro-4-phenyl-quinazoline

Database IDs

• CAS Number: 64820-57-1
• MDL Number: MFCD01535842
• PubChem SID: 162098334
• PubChem CID: 1713497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1354413
• LogD (pH = 7.4): 5.1354413
• Log P: 5.1354413
• Molar Refractivity: 76.6861 cm^3
• Polarizability: 31.645792 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.677

Product Information

• Purity: 95+%