5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol hydrochloride

• ChemBase ID: 312819
• Molecular Formular: C22H19ClFN3O2
• Molecular Mass: 411.8565632
• Monoisotopic Mass: 411.11498276
• SMILES: c1(c(cc(c(c1)Nc1ncnc2c1ccc(c2)OCc1ccccc1)F)C)O.Cl
• Canonical SMILES: Fc1cc(C)c(cc1Nc1ncnc2c1ccc(c2)OCc1ccccc1)O.Cl
• InChI: InChI=1S/C22H18FN3O2.ClH/c1-14-9-18(23)20(11-21(14)27)26-22-17-8-7-16(10-19(17)24-13-25-22)28-12-15-5-3-2-4-6-15;/h2-11,13,27H,12H2,1H3,(H,24,25,26);1H
• InChIKey: AVRHWGLIYGJSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol hydrochloride
• IUPAC Traditional name: 5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol hydrochloride
• Synonyms: ZM 323881 HCl

Database IDs

• CAS Number: 193000-39-4

CALCULATED PROPERTIES

• Acid pKa: 9.659738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.355559
• LogD (pH = 7.4): 5.376137
• Log P: 5.3788056
• Molar Refractivity: 105.9145 cm^3
• Polarizability: 40.90073 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: VEGFR

Product Information

• Salt Data: HCl