ethyl 3-amino-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 245427
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c12c([nH]c(=O)c(c1)C(=O)OCC)[nH]nc2N
• Canonical SMILES: CCOC(=O)c1cc2c(N)n[nH]c2[nH]c1=O
• InChI: InChI=1S/C9H10N4O3/c1-2-16-9(15)5-3-4-6(10)12-13-7(4)11-8(5)14/h3H,2H2,1H3,(H4,10,11,12,13,14)
• InChIKey: QDNIAAIHIFIYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: ethyl 3-amino-6-oxo-1H,7H-pyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: ethyl 3-amino-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Database IDs

• MDL Number: MFCD06660518
• PubChem SID: 164301337
• PubChem CID: 2526687

CALCULATED PROPERTIES

• Acid pKa: 12.947002
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.07941607
• LogD (pH = 7.4): 0.079426035
• Log P: 0.079427354
• Molar Refractivity: 58.8258 cm^3
• Polarizability: 20.514069 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%