Tosylethyl-PE2I

CAS: 1391711-43-5

Ref. TR-T662505

Product Information

• Name: Tosylethyl-PE2I
• Synonyms: (1R,2S,3S,5S)2-[[(4-methylphenyl)sulfonyl]oxy]ethyl ester 8-[(2E)-3-iodo-2-propen-1-yl]-3-(4-methylphenyl)-8-Azabicyclo[3.2.1]octane-2-carboxylic Acid
• CAS: 1391711-43-5

Description

Stability Hygroscopic
Applications Tosylethyl-PE2I is a compound synthesized from Ecgonidine Methyl Ester (E325300) which is a metabolite of Cocaine (COC). Ecgonidine Methyl Ester is a pyrolysis product formed when crack cocaine is smoked, making this substance a useful biomarker to specifically test for use of crack cocaine, as opposed to powder cocaine which does not form methylecgonidine as a metabolite.
References Casale, J., et al.: J. Pharm. Sci., 83, 1186 (1994), Koren, G., et al.: J. Clin. Pharmacol., 32, 671 (1992), Mieczkowski, T., et al.: Forensic. Sci. Int., 84, 87 (1997), Schaffer, M., et al.: J. Anal. Toxicol., 26, 485 (2002),

• Brand: TRC

Chemical properties

• Molecular weight: 609.52
• Formula: C₂₇H₃₂INO₅S
• Color/Form: Light Yellow to Yellow Sticky Solid
• InChI: InChI=1S/C27H32INO5S/c1-19-4-8-21(9-5-19)24-18-22-10-13-25(29(22)15-3-14-28)26(24)27(30)33-16-17-34-35(31,32)23-11-6-20(2)7-12-23/h3-9,11-12,14,22,24-26H,10,13,15-18H2,1-2H3/b14-3+/t22-,24+,25+,26-/m0/s1
• InChI key: InChIKey=SQGRXYKIZHYFAS-NAXSYGQJSA-N
• SMILES: Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCOS(=O)(=O)c2ccc(C)cc2)N3C/C=C/I)cc1