methyl 2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

• ChemBase ID: 173169
• Molecular Formular: C11H9F3N2O3
• Molecular Mass: 274.1959696
• Monoisotopic Mass: 274.05652682
• SMILES: c1cc(c(cc1C1(N=N1)C(F)(F)F)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O3/c1-18-8-5-6(3-4-7(8)9(17)19-2)10(15-16-10)11(12,13)14/h3-5H,1-2H3
• InChIKey: IPQMAVSSCOHEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
• IUPAC Traditional name: methyl 2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• Synonyms: 2-Methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid, Methyl Ester

Database IDs

• CAS Number: 154187-50-5
• PubChem SID: 164229079
• PubChem CID: 10038978

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1094785
• LogD (pH = 7.4): 3.1094785
• Log P: 3.1094785
• Molar Refractivity: 58.2208 cm^3
• Polarizability: 21.510727 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - M269600

A photoaffinity reagent.

REFERENCES

• Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
• Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
• Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)