3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinecarboxylic Acid - CAS 463299-54-9

Catalog:	BB059295
Product Name:	3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinecarboxylic Acid
CAS:	463299-54-9
Synonyms:	3-Methyl-4-(2,2,2-trifluoroethoxy)picolinic Acid

Technical Data

IUPAC Name:	3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
Description:	3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinecarboxylic Acid is a useful synthetic intermediate in the synthesis of the proton pump inhibitor, Lansoprazole (L175000). It is also used as a reagent in the synthesis of 2-(4-(2,2,2-trifluoroethoxy)-3-methylpyridin-2-ylthio)-1H-benzo[d]imidazole derivatives which exhibit antiproliferative activity.
Molecular Weight:	235.16
Molecular Formula:	C9H8F3NO3
Canonical SMILES:	CC1=C(C=CN=C1C(=O)O)OCC(F)(F)F
InChI:	InChI=1S/C9H8F3NO3/c1-5-6(16-4-9(10,11)12)2-3-13-7(5)8(14)15/h2-3H,4H2,1H3,(H,14,15)
InChI Key:	YLKUTUTZEVWHAV-UHFFFAOYSA-N
References:	Ahn, K., et al. B. Korean Chem. Soc., 23, 626 (2002); Ranganatha, S.R., et al. Arch. Pharm. Res., 32, 1335 (2009).

Complexity:	257
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.0456276
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	235.0456276
Rotatable Bond Count:	3
Topological Polar Surface Area:	59.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2