4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid

• ChemBase ID: 35765
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c1(cc(ncn1)c1ccccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C17H13N3O2/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12/h1-11H,(H,21,22)(H,18,19,20)
• InChIKey: IBTKKAWZAUACSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
• Synonyms: 4-[(6-Phenylpyrimidin-4-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09262584
• PubChem SID: 160999072
• PubChem CID: 1408950

CALCULATED PROPERTIES

• Acid pKa: 4.7138176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8259008
• LogD (pH = 7.4): 1.0628268
• Log P: 3.3785574
• Molar Refractivity: 83.5424 cm^3
• Polarizability: 32.543774 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false