4-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzoic acid

• ChemBase ID: 113229
• Molecular Formular: C21H14BrN3O2
• Molecular Mass: 420.25876
• Monoisotopic Mass: 419.0269387
• SMILES: c1(nc(c2c(n1)ccc(c2)Br)c1ccccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: Brc1ccc2c(c1)c(nc(n2)Nc1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H14BrN3O2/c22-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)25-21(24-18)23-16-9-6-14(7-10-16)20(26)27/h1-12H,(H,26,27)(H,23,24,25)
• InChIKey: QQUBTOQQOGRENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzoic acid
• Synonyms: 4-[(6-Bromo-4-phenylquinazolin-2-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD02043461
• PubChem SID: 162097923
• PubChem CID: 1115262

CALCULATED PROPERTIES

• Acid pKa: 4.583841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.037778
• LogD (pH = 7.4): 3.262701
• Log P: 6.0031857
• Molar Refractivity: 106.8759 cm^3
• Polarizability: 42.69801 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.144

Product Information

• Purity: 95+%