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

• ChemBase ID: 812715
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: c1ccc2nc(nc(c2c1)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C15H11ClN2O/c1-19-11-8-6-10(7-9-11)15-17-13-5-3-2-4-12(13)14(16)18-15/h2-9H,1H3
• InChIKey: CRHKQTMYCDKELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55391-00-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4475255
• LogD (pH = 7.4): 4.447549
• Log P: 4.4475493
• Molar Refractivity: 86.5409 cm^3
• Polarizability: 30.80546 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%