6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 272328
• Molecular Formular: C5H6N6O
• Molecular Mass: 166.14074
• Monoisotopic Mass: 166.06030884
• SMILES: n1c2c(c(=O)[nH]c1NN)cn[nH]2
• Canonical SMILES: NNc1[nH]c(=O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H6N6O/c6-10-5-8-3-2(1-7-11-3)4(12)9-5/h1H,6H2,(H3,7,8,9,10,11,12)
• InChIKey: LEFRWEFKNQEIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-hydrazinyl-1H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-hydrazinyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD12966569
• PubChem SID: 164328238
• PubChem CID: 43842662

CALCULATED PROPERTIES

• Acid pKa: 8.762953
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4338287
• LogD (pH = 7.4): -1.3642642
• Log P: -1.3411057
• Molar Refractivity: 54.1063 cm^3
• Polarizability: 14.523816 Å^3
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.582

Product Information

• Purity: 95%