sodium 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazol-1-ide

• ChemBase ID: 169247
• Molecular Formular: C7H4FN4Na
• Molecular Mass: 186.1216332
• Monoisotopic Mass: 186.03176865
• SMILES: c1(ccccc1c1nnn[n-]1)F.[Na+]
• Canonical SMILES: Fc1ccccc1c1[n-]nnn1.[Na+]
• InChI: InChI=1S/C7H4FN4.Na/c8-6-4-2-1-3-5(6)7-9-11-12-10-7;/h1-4H;/q-1;+1
• InChIKey: FWFAZYKQLKSXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazol-1-ide
• IUPAC Traditional name: sodium 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazol-1-ide
• Synonyms: 5-(2-Fluorophenyl)-1H-tetrazole Sodium Salt

Database IDs

• PubChem SID: 162263379
• PubChem CID: 57369188

CALCULATED PROPERTIES

• Acid pKa: 4.0119123
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13811727
• LogD (pH = 7.4): -0.20820524
• Log P: 1.3965079
• Molar Refractivity: 54.2473 cm^3
• Polarizability: 15.105362 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F595826

An intermediate in the preparation of losartan, and losartan derivatives

REFERENCES

• Cheng, Y., et al.: J. Med. Chem., 51, 5019 (2008)