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

• ChemBase ID: 288106
• Molecular Formular: C17H14Cl2FN3O3
• Molecular Mass: 398.2157632
• Monoisotopic Mass: 397.0396249
• SMILES: CC(=O)Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.Cl
• Canonical SMILES: COc1cc2ncnc(c2cc1OC(=O)C)Nc1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C17H13ClFN3O3.ClH/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);1H
• InChIKey: RBFWFFFXYPQXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 184475-70-5
• PubChem SID: 180673637
• PubChem CID: 22478433

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+%