4-chloro-2-(4-methoxyphenyl)-5-methylquinazoline

• ChemBase ID: 812082
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: c1ccc2nc(nc(c2c1C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc(Cl)c2c(n1)cccc2C
• InChI: InChI=1S/C16H13ClN2O/c1-10-4-3-5-13-14(10)15(17)19-16(18-13)11-6-8-12(20-2)9-7-11/h3-9H,1-2H3
• InChIKey: RLCMSPXFOMTWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-methoxyphenyl)-5-methylquinazoline
• IUPAC Traditional name: 4-chloro-2-(4-methoxyphenyl)-5-methylquinazoline
• Synonyms: 4-CHLORO-2-(4-METHOXY-PHENYL)-5-METHYL-QUINAZOLINE

Database IDs

• CAS Number: 885277-29-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9472737
• LogD (pH = 7.4): 4.947355
• Log P: 4.947356
• Molar Refractivity: 91.5821 cm^3
• Polarizability: 32.57013 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%