2-bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

• ChemBase ID: 312786
• Molecular Formular: C16H14BrN3O3
• Molecular Mass: 376.20466
• Monoisotopic Mass: 375.02185332
• SMILES: n1cnc(c2cc(c(cc12)OC)OC)Nc1cc(c(cc1)O)Br
• Canonical SMILES: COc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1)Br)O
• InChI: InChI=1S/C16H14BrN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9/h3-8,21H,1-2H3,(H,18,19,20)
• InChIKey: CBIAKDAYHRWZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
• IUPAC Traditional name: 2-bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
• Synonyms: WHI-P154

Database IDs

• CAS Number: 211555-04-3

CALCULATED PROPERTIES

• Acid pKa: 8.972711
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.555057
• LogD (pH = 7.4): 3.597167
• Log P: 3.6092906
• Molar Refractivity: 90.1303 cm^3
• Polarizability: 35.176464 Å^3
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: JAK, EGFR

Product Information

• Salt Data: Free Base