1-(2-hydroxyethyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115126
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: c12c(n(nc2)CCO)nc[nH]c1=O
• Canonical SMILES: OCCn1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C7H8N4O2/c12-2-1-11-6-5(3-10-11)7(13)9-4-8-6/h3-4,12H,1-2H2,(H,8,9,13)
• InChIKey: XUYUXVGUZXUGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-Hydroxy-ethyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09743057
• PubChem SID: 162099866
• PubChem CID: 223694

CALCULATED PROPERTIES

• Acid pKa: 9.541061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4482448
• LogD (pH = 7.4): -1.4509785
• Log P: -1.4482092
• Molar Refractivity: 57.3484 cm^3
• Polarizability: 16.168911 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.617

Product Information

• Purity: 95+%