pyrazolo[4,3-d]pyrimidin-7-ol

• ChemBase ID: 2732
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: Oc1ncnc2c[nH]nc12
• Canonical SMILES: Oc1ncnc2c1n[nH]c2
• InChI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
• InChIKey: JFZSDNLQDTYVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[4,3-d]pyrimidin-7-ol; 1H-pyrazolo[4,3-d]pyrimidin-7-ol
• IUPAC Traditional name: pyrazolo[4,3-d]pyrimidin-7-ol; 1H-pyrazolo[4,3-d]pyrimidin-7-ol
• Synonyms: 7-Hydroxy-Pyrazolo[4,3-D]Pyrimidine; 7-Hydroxypyrazolo[4,3-d]pyrimidine

Database IDs

• CAS Number: 13877-55-9
• PubChem SID: 160966181
• PubChem CID: 83786

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 1.16e+01 g/l
• Log P: -0.5
• LOG S: -1.07

JChem

• Acid pKa: 11.420404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42451274
• LogD (pH = 7.4): -0.42455235
• Log P: -0.4245116
• Molar Refractivity: 34.0863 cm^3
• Polarizability: 13.199622 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB03027

Drug information: experimental