5-hydrazinyl-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 256273
• Molecular Formular: C7H8N6
• Molecular Mass: 176.17862
• Monoisotopic Mass: 176.08104429
• SMILES: n1(c(nnn1)NN)c1ccccc1
• Canonical SMILES: NNc1nnnn1c1ccccc1
• InChI: InChI=1S/C7H8N6/c8-9-7-10-11-12-13(7)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10,12)
• InChIKey: JUVQGLYZNIVKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-hydrazinyl-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-hydrazino-1-phenyl-1H-tetrazole

Database IDs

• CAS Number: 5533-43-7
• MDL Number: MFCD08691506
• PubChem SID: 164312183
• PubChem CID: 323173

CALCULATED PROPERTIES

• Acid pKa: 15.803239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0699596
• LogD (pH = 7.4): 1.0863497
• Log P: 1.0865628
• Molar Refractivity: 52.1729 cm^3
• Polarizability: 18.221571 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%