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

• ChemBase ID: 274328
• Molecular Formular: C6H8N6O
• Molecular Mass: 180.16732
• Monoisotopic Mass: 180.07595891
• SMILES: c12c(c(=O)[nH]c(n1)NN)cnn2C
• Canonical SMILES: NNc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C6H8N6O/c1-12-4-3(2-8-12)5(13)10-6(9-4)11-7/h2H,7H2,1H3,(H2,9,10,11,13)
• InChIKey: HAFKXNVWQWJQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838783
• PubChem SID: 164330238
• PubChem CID: 227471

CALCULATED PROPERTIES

• Acid pKa: 10.172854
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3066494
• LogD (pH = 7.4): -1.2193253
• Log P: -1.2174296
• Molar Refractivity: 69.3223 cm^3
• Polarizability: 16.261456 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): -0.953

Product Information

• Purity: 95%