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

• ChemBase ID: 10175
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(nc(cc(n1)C)C)Nc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: ZVKKVDGNHFQSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17174-03-7
• MDL Number: MFCD00203260
• PubChem SID: 160973482
• PubChem CID: 671328

CALCULATED PROPERTIES

• Acid pKa: 3.3115492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3803116
• LogD (pH = 7.4): 0.011752669
• Log P: 2.497733
• Molar Refractivity: 67.5937 cm^3
• Polarizability: 25.135162 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-254°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false