6-bromo-4-chloro-2-(4-methoxyphenyl)quinazoline

• ChemBase ID: 812078
• Molecular Formular: C15H10BrClN2O
• Molecular Mass: 349.6097
• Monoisotopic Mass: 347.96650263
• SMILES: c1(ccc2nc(nc(c2c1)Cl)c1ccc(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1)c1nc(Cl)c2c(n1)ccc(c2)Br
• InChI: InChI=1S/C15H10BrClN2O/c1-20-11-5-2-9(3-6-11)15-18-13-7-4-10(16)8-12(13)14(17)19-15/h2-8H,1H3
• InChIKey: NBISFDGOTKRYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-2-(4-methoxyphenyl)quinazoline
• IUPAC Traditional name: 6-bromo-4-chloro-2-(4-methoxyphenyl)quinazoline
• Synonyms: 6-BROMO-4-CHLORO-2-(4-METHOXY-PHENYL)-QUINAZOLINE

Database IDs

• CAS Number: 885277-19-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2192917
• LogD (pH = 7.4): 5.219295
• Log P: 5.219295
• Molar Refractivity: 94.1637 cm^3
• Polarizability: 33.46776 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%