methyl 2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}-3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

• ChemBase ID: 162504
• Molecular Formular: C21H28F3N3O7
• Molecular Mass: 491.4581296
• Monoisotopic Mass: 491.18793491
• SMILES: c1cc(c(c(c1)C1(N=N1)C(F)(F)F)OCCOCCOCCNC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1OCCOCCOCCNC(=O)OC(C)(C)C)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O7/c1-19(2,3)34-18(29)25-8-9-31-10-11-32-12-13-33-16-14(17(28)30-4)6-5-7-15(16)20(26-27-20)21(22,23)24/h5-7H,8-13H2,1-4H3,(H,25,29)
• InChIKey: PEBFESZXMUDZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)ethoxy]ethoxy}-3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
• IUPAC Traditional name: methyl 2-[2-(2-{2-[(tert-butoxycarbonyl)amino]ethoxy}ethoxy)ethoxy]-3-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• Synonyms: 2-[(12,12-Dimethyl-10-oxo-3,6,11-trioxa-9-azatridec-1-yl)oxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid Methyl Ester; 2-[2-[2-(2-t-Boc-aminoethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid Methyl Ester

Database IDs

• CAS Number: 165963-73-5
• PubChem SID: 162256639
• PubChem CID: 46783674

CALCULATED PROPERTIES

• Acid pKa: 14.432258
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.7106411
• LogD (pH = 7.4): 3.7106411
• Log P: 3.7106411
• Molar Refractivity: 113.1306 cm^3
• Polarizability: 43.197357 Å^3
• Polar Surface Area: 117.04 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - B618600

A cross-linking 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)