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

• ChemBase ID: 115640
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: c12c(c(nn2CCO)N)CC(C(=O)N1)C
• Canonical SMILES: OCCn1nc(c2c1NC(=O)C(C2)C)N
• InChI: InChI=1S/C9H14N4O2/c1-5-4-6-7(10)12-13(2-3-14)8(6)11-9(5)15/h5,14H,2-4H2,1H3,(H2,10,12)(H,11,15)
• InChIKey: UKGGIUUFHLPIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106994
• PubChem CID: 71300254

CALCULATED PROPERTIES

• Acid pKa: 13.092402
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.35054654
• LogD (pH = 7.4): -0.34784958
• Log P: -0.34781423
• Molar Refractivity: 68.2233 cm^3
• Polarizability: 20.405174 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.146

Product Information

• Purity: 95+%