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

• ChemBase ID: 115641
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: c12c(c(nn1CCO)N)C(CC(=O)N2)C
• Canonical SMILES: OCCn1nc(c2c1NC(=O)CC2C)N
• InChI: InChI=1S/C9H14N4O2/c1-5-4-6(15)11-9-7(5)8(10)12-13(9)2-3-14/h5,14H,2-4H2,1H3,(H2,10,12)(H,11,15)
• InChIKey: QLRDNPILILNLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106995
• PubChem CID: 71300255

CALCULATED PROPERTIES

• Acid pKa: 13.132767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6064341
• LogD (pH = 7.4): -0.6038157
• Log P: -0.6037814
• Molar Refractivity: 68.1974 cm^3
• Polarizability: 20.40487 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+%