methyl 4-azido-2,3,5,6-tetrafluorobenzoate

• ChemBase ID: 173332
• Molecular Formular: C8H3F4N3O2
• Molecular Mass: 249.1219328
• Monoisotopic Mass: 249.01613923
• SMILES: c1(c(c(c(c(c1F)F)N=[N+]=[N-])F)F)C(=O)OC
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)OC
• InChI: InChI=1S/C8H3F4N3O2/c1-17-8(16)2-3(9)5(11)7(14-15-13)6(12)4(2)10/h1H3
• InChIKey: CGSQBDQXCKRZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-azido-2,3,5,6-tetrafluorobenzoate
• IUPAC Traditional name: methyl 4-azido-2,3,5,6-tetrafluorobenzoate
• Synonyms: 4-Azido-2,3,5,6-tetrafluorobenzoic Acid Methyl Ester; Methyl 4-Azido-2,3,5,6-tetrafluorobenzoate; Methyl 4-Azidotetrafluorobenzoate

Database IDs

• CAS Number: 122590-75-4
• PubChem SID: 164229242
• PubChem CID: 129750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8538544
• LogD (pH = 7.4): 2.8538544
• Log P: 2.9679
• Molar Refractivity: 49.2365 cm^3
• Polarizability: 16.558832 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 54-55°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M288765

A protected photoaffinity reagent.

REFERENCES

• Holmquist, B., et al.: J. Biol. Chem., 249, 4601 (1974)
• Bunning, P., et al.: Biochemistry, 22, 103 (1974)
• Johnson, C., et al.: Drugs, 39, 21 (1974)