1-ethyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one

• ChemBase ID: 168764
• Molecular Formular: C3H6N4O
• Molecular Mass: 114.10594
• Monoisotopic Mass: 114.05416083
• SMILES: n1n(c(=O)[nH]n1)CC
• Canonical SMILES: CCn1nn[nH]c1=O
• InChI: InChI=1S/C3H6N4O/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8)
• InChIKey: YVVZUMUVGRLSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
• IUPAC Traditional name: 1-ethyl-4H-1,2,3,4-tetrazol-5-one
• Synonyms: 1-Ethyl-1,2-dihydro-5H-tetrazol-5-one; 1-Ethyl-1H-tetrazol-5-ol; 1-Ethyltetrazolinone; 1-ethyl-1,4-dihydro-5H-tetrazol-5-one

Database IDs

• CAS Number: 69048-98-2
• MDL Number: MFCD00067004
• PubChem SID: 162262896
• PubChem CID: 2724479

CALCULATED PROPERTIES

• Acid pKa: 9.828374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0723217
• LogD (pH = 7.4): 0.8581365
• Log P: 1.0760652
• Molar Refractivity: 30.6163 cm^3
• Polarizability: 9.728427 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 78-80°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E926420

Intermediate for the synthesis of Alfentanil

REFERENCES

• Janssens, F., et al.: J. Med. Chem., 29, 2290 (1986)