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

• ChemBase ID: 162877
• Molecular Formular: C5H9BrN4O
• Molecular Mass: 221.05516
• Monoisotopic Mass: 219.99597293
• SMILES: n1n(c(=O)n(n1)CCBr)CC
• Canonical SMILES: BrCCn1nnn(c1=O)CC
• InChI: InChI=1S/C5H9BrN4O/c1-2-9-5(11)10(4-3-6)8-7-9/h2-4H2,1H3
• InChIKey: KQKSCWCKLKLXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-ethyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
• IUPAC Traditional name: 1-(2-bromoethyl)-4-ethyl-1,2,3,4-tetrazol-5-one
• Synonyms: 1-(2-Bromoethyl)-4-ethyl-1,4-dihydro-5H-tetrazol-5-one

Database IDs

• CAS Number: 84501-67-7
• PubChem SID: 162257012
• PubChem CID: 3019915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1497264
• LogD (pH = 7.4): 2.1497264
• Log P: 2.1497264
• Molar Refractivity: 47.8398 cm^3
• Polarizability: 16.325464 Å^3
• Polar Surface Area: 48.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Liquid

DETAILS

Toronto Research Chemicals - B684255

Intermediate in the preparation of Alfentanil.

REFERENCES

• Kudzma, L., et al.: J. Med. Chem., 32, 2534 (1989)