3-amino-4-(furan-2-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 115643
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c12c(c(nn1CCO)N)C(c1occc1)CC(=O)N2
• Canonical SMILES: OCCn1nc(c2c1NC(=O)CC2c1ccco1)N
• InChI: InChI=1S/C12H14N4O3/c13-11-10-7(8-2-1-5-19-8)6-9(18)14-12(10)16(15-11)3-4-17/h1-2,5,7,17H,3-4,6H2,(H2,13,15)(H,14,18)
• InChIKey: KBZXIGZSPKHDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(furan-2-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-amino-4-(furan-2-yl)-1-(2-hydroxyethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-amino-4-(2-furyl)-1-(2-hydroxyethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

Database IDs

• PubChem SID: 162106978
• PubChem CID: 71300253

CALCULATED PROPERTIES

• Acid pKa: 13.075152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.49011508
• LogD (pH = 7.4): -0.48771608
• Log P: -0.48768455
• Molar Refractivity: 80.7603 cm^3
• Polarizability: 25.045717 Å^3
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.506

Product Information

• Purity: 95+%