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

• ChemBase ID: 115644
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c12c(c(nn1CCO)N)C(c1sccc1)CC(=O)N2
• Canonical SMILES: OCCn1nc(c2c1NC(=O)CC2c1cccs1)N
• InChI: InChI=1S/C12H14N4O2S/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: XSWSLKHPZNVQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107009
• PubChem CID: 71300256

CALCULATED PROPERTIES

• Acid pKa: 13.083602
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.44043595
• LogD (pH = 7.4): 0.4428719
• Log P: 0.44290394
• Molar Refractivity: 85.2593 cm^3
• Polarizability: 26.8188 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.691

Product Information

• Purity: 95+%