6-hydrazinyl-9H-purine

• ChemBase ID: 120281
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: c12c(ncnc1[nH]cn2)NN
• Canonical SMILES: NNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H6N6/c6-11-5-3-4(8-1-7-3)9-2-10-5/h1-2H,6H2,(H2,7,8,9,10,11)
• InChIKey: IUEISQYNCXVHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinyl-9H-purine; 6-hydrazinyl-7H-purine
• IUPAC Traditional name: 6-hydrazinyl-9H-purine; 6-hydrazinyl-7H-purine
• Synonyms: 6-hydrazinyl-9H-purine; 6-hydrazinyl-7H-purine

Database IDs

• CAS Number: 5404-86-4
• MDL Number: MFCD00129734; MFCD01694199
• PubChem SID: 162214634
• PubChem CID: 94902

CALCULATED PROPERTIES

• Acid pKa: 9.967106
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7826836
• LogD (pH = 7.4): -0.66632736
• Log P: -0.31044418
• Molar Refractivity: 41.6056 cm^3
• Polarizability: 14.79055 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.306

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds