4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

• ChemBase ID: 10173
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1c(nc(nc1C)Nc1ccc(cc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-5-3-10(4-6-11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: YVQYEHFOENIYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
• Synonyms: 4-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid; 4-((4,6-dimethylpyrimidin-2-yl)amino)benzoic acid; N-(4,6-Dimethylpyrimidin-2-yl)-4-aminobenzoic acid

Database IDs

• CAS Number: 81261-97-4
• MDL Number: MFCD00203264
• PubChem SID: 160973480
• PubChem CID: 734454

CALCULATED PROPERTIES

• Acid pKa: 4.676839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1119201
• LogD (pH = 7.4): -0.6512252
• Log P: 1.7157795
• Molar Refractivity: 67.5937 cm^3
• Polarizability: 25.133179 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >335°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false