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

• ChemBase ID: 113228
• Molecular Formular: C21H14ClN3O2
• Molecular Mass: 375.80776
• Monoisotopic Mass: 375.07745438
• SMILES: c1(nc(c2c(n1)ccc(c2)Cl)c1ccccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)Nc1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H14ClN3O2/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: WJJGWIIFCRITMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01829434
• PubChem SID: 162098336
• PubChem CID: 1203068

CALCULATED PROPERTIES

• Acid pKa: 4.583843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.873086
• LogD (pH = 7.4): 3.0980065
• Log P: 5.8384776
• Molar Refractivity: 104.0579 cm^3
• Polarizability: 41.92866 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.938

Product Information

• Purity: 95+%