4-chloro-2-(4-methoxyphenyl)-6-methylquinazoline

• ChemBase ID: 812079
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: c1(ccc2nc(nc(c2c1)Cl)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1nc(Cl)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H13ClN2O/c1-10-3-8-14-13(9-10)15(17)19-16(18-14)11-4-6-12(20-2)7-5-11/h3-9H,1-2H3
• InChIKey: SBQDBXIVANEOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-methoxyphenyl)-6-methylquinazoline
• IUPAC Traditional name: 4-chloro-2-(4-methoxyphenyl)-6-methylquinazoline
• Synonyms: 4-CHLORO-2-(4-METHOXY-PHENYL)-6-METHYL-QUINAZOLINE

Database IDs

• CAS Number: 885277-22-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.947326
• LogD (pH = 7.4): 4.9473557
• Log P: 4.947356
• Molar Refractivity: 91.5821 cm^3
• Polarizability: 32.56807 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%