3-({2,3-dimethyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)benzoic acid

• ChemBase ID: 72122
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: c12c(c(n(n1)C)C)ncnc2Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1ncnc2c1nn(c2C)C
• InChI: InChI=1S/C14H13N5O2/c1-8-11-12(18-19(8)2)13(16-7-15-11)17-10-5-3-4-9(6-10)14(20)21/h3-7H,1-2H3,(H,20,21)(H,15,16,17)
• InChIKey: NHQLPICXTCBHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,3-dimethyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)benzoic acid
• IUPAC Traditional name: 3-({2,3-dimethylpyrazolo[4,3-d]pyrimidin-7-yl}amino)benzoic acid
• Synonyms: 3-[(2,3-Dimethyl-2H-pyrazolo[4,3-d]-pyrimidin-7-yl)amino]benzoic acid

Database IDs

• PubChem SID: 162104260
• PubChem CID: 71300020

CALCULATED PROPERTIES

• Acid pKa: 4.7538223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3016461
• LogD (pH = 7.4): -0.47342047
• Log P: 1.9999398
• Molar Refractivity: 88.5375 cm^3
• Polarizability: 29.459782 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT