ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 51021
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c(ncc(c1NCc1ccccc1)C(=O)OCC)n(nc2)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1NCc1ccccc1)cnn2C
• InChI: InChI=1S/C17H18N4O2/c1-3-23-17(22)14-10-19-16-13(11-20-21(16)2)15(14)18-9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,18,19)
• InChIKey: AUGXSSQEAWZBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(benzylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; Ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b] pyridine-5-carboxylate; 4-(Benzylamino)-5-(ethoxycarbonyl)-1-methyl-1H-pyrazolo[3,4-b]pyridine; Ethyl 4-(benzylamino)-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate 95+%

Database IDs

• MDL Number: MFCD14584838
• PubChem SID: 162055784
• PubChem CID: 49757530

CALCULATED PROPERTIES

• Acid pKa: 19.166588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6991572
• LogD (pH = 7.4): 2.7762134
• Log P: 2.7773097
• Molar Refractivity: 100.6651 cm^3
• Polarizability: 33.679688 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145 °C; 144-145°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%