3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid

• ChemBase ID: 191870
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
• InChIKey: OCHDRKQTIRJRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid
• IUPAC Traditional name: 3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid
• Synonyms: 3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid

Database IDs

• CAS Number: 361986-58-5
• MDL Number: MFCD03069096
• PubChem SID: 164247780
• PubChem CID: 875579

CALCULATED PROPERTIES

• Acid pKa: 4.6923785
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.35986295
• LogD (pH = 7.4): -1.0358284
• Log P: 0.3907272
• Molar Refractivity: 83.9619 cm^3
• Polarizability: 27.036932 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds