3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

• ChemBase ID: 10174
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1c(nc(nc1C)Nc1cc(ccc1)C(=O)O)C
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H13N3O2/c1-8-6-9(2)15-13(14-8)16-11-5-3-4-10(7-11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: PYBQOOXFPKGJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
• Synonyms: 3-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid; N-(4,6-Dimethylpyrimidin-2-yl)-3-aminobenzoic acid; 3-((4,6-dimethylpyrimidin-2-yl)amino)benzoic acid

Database IDs

• CAS Number: 81261-77-0
• MDL Number: MFCD00203262
• PubChem SID: 160973481
• PubChem CID: 734453

CALCULATED PROPERTIES

• Acid pKa: 4.8049545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2465912
• LogD (pH = 7.4): -0.5185839
• Log P: 1.741393
• Molar Refractivity: 67.5937 cm^3
• Polarizability: 25.13375 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