5-(2-fluorophenyl)-1H-1,2,3,4-tetrazole hydrochloride

• ChemBase ID: 169246
• Molecular Formular: C7H6ClFN4
• Molecular Mass: 200.6007432
• Monoisotopic Mass: 200.02650211
• SMILES: c1(ccccc1c1[nH]nnn1)F.Cl
• Canonical SMILES: Fc1ccccc1c1nnn[nH]1.Cl
• InChI: InChI=1S/C7H5FN4.ClH/c8-6-4-2-1-3-5(6)7-9-11-12-10-7;/h1-4H,(H,9,10,11,12);1H
• InChIKey: XULVHDWMLXALEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazole hydrochloride
• IUPAC Traditional name: 5-(2-fluorophenyl)-1H-1,2,3,4-tetrazole hydrochloride
• Synonyms: 5-(2-Fluorophenyl)-1H-tetrazole Hydrochloride

Database IDs

• PubChem SID: 162263378
• PubChem CID: 53406899

CALCULATED PROPERTIES

• Acid pKa: 4.0119123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13811727
• LogD (pH = 7.4): -0.20820524
• Log P: 1.3965079
• Molar Refractivity: 53.6366 cm^3
• Polarizability: 15.3775015 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F595825

An intermediate in the preparation of losartan, and losartan derivatives

REFERENCES

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