2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetohydrazide

• ChemBase ID: 234019
• Molecular Formular: C9H10N6O
• Molecular Mass: 218.2153
• Monoisotopic Mass: 218.09160897
• SMILES: n1n(nnc1c1ccccc1)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C9H10N6O/c10-11-8(16)6-15-13-9(12-14-15)7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,16)
• InChIKey: WCWGCMVQLJYKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetohydrazide
• IUPAC Traditional name: 2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetohydrazide
• Synonyms: 2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide

Database IDs

• CAS Number: 67037-01-8
• MDL Number: MFCD00215520
• PubChem SID: 164289929
• PubChem CID: 702170

CALCULATED PROPERTIES

• Acid pKa: 12.191466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7542187
• LogD (pH = 7.4): 0.7574301
• Log P: 0.75747806
• Molar Refractivity: 81.0271 cm^3
• Polarizability: 22.0015 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.162

Product Information

• Purity: 95%