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

• ChemBase ID: 812077
• Molecular Formular: C15H10ClFN2O
• Molecular Mass: 288.7041032
• Monoisotopic Mass: 288.04656885
• SMILES: c1(ccc2nc(nc(c2c1)Cl)c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)c1nc(Cl)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H10ClFN2O/c1-20-11-5-2-9(3-6-11)15-18-13-7-4-10(17)8-12(13)14(16)19-15/h2-8H,1H3
• InChIKey: LICKURMOFWYMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885277-16-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5945168
• LogD (pH = 7.4): 4.5945196
• Log P: 4.5945196
• Molar Refractivity: 86.7573 cm^3
• Polarizability: 30.42551 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%