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

• ChemBase ID: 189547
• Molecular Formular: C12H9N5O2
• Molecular Mass: 255.23216
• Monoisotopic Mass: 255.07562455
• SMILES: c1(c2c(ncn1)[nH]nc2)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C12H9N5O2/c18-12(19)7-1-3-8(4-2-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H,18,19)(H2,13,14,15,16,17)
• InChIKey: RGQWLMOJLVOQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245457
• PubChem CID: 845968

CALCULATED PROPERTIES

• Acid pKa: 4.5677996
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.079187654
• LogD (pH = 7.4): -1.3285354
• Log P: 0.13904421
• Molar Refractivity: 68.7459 cm^3
• Polarizability: 25.28082 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds