4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl acetate

• ChemBase ID: 287790
• Molecular Formular: C17H13ClFN3O3
• Molecular Mass: 361.7548232
• Monoisotopic Mass: 361.06294719
• SMILES: CC(=O)Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
• Canonical SMILES: COc1cc2ncnc(c2cc1OC(=O)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H13ClFN3O3/c1-9(23)25-16-6-11-14(7-15(16)24-2)20-8-21-17(11)22-10-3-4-13(19)12(18)5-10/h3-8H,1-2H3,(H,20,21,22)
• InChIKey: ANGPUOTYQQFHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl acetate
• IUPAC Traditional name: 4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl acetate
• Synonyms: 4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl acetate

Database IDs

• CAS Number: 788136-89-0
• PubChem SID: 180673321
• PubChem CID: 21098396

CALCULATED PROPERTIES

• Acid pKa: 15.8538265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.612675
• LogD (pH = 7.4): 3.6552112
• Log P: 3.6557822
• Molar Refractivity: 90.217 cm^3
• Polarizability: 35.324005 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%