Methyl 2-Amino-4-trifluoromethylthiophene-3-carboxylate - CAS 1094619-74-5

Catalog:	BB059958
Product Name:	Methyl 2-Amino-4-trifluoromethylthiophene-3-carboxylate
CAS:	1094619-74-5
Synonyms:	2-Amino-4-trifluoromethylthiophene-3-carboxylic Acid Methyl Ester; 2-Amino-4-(trifluoromethyl)-3-thiophenecarboxylic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 2-amino-4-(trifluoromethyl)thiophene-3-carboxylate
Description:	Methyl 2-Amino-4-trifluoromethylthiophene-3-carboxylate is used as a reagent in the synthesis of highly potent and selective dipeptidyl peptidase IV (DPP-IV) inhibitors which effectively treat type 2 diabetes.
Molecular Weight:	225.19
Molecular Formula:	C7H6F3NO2S
Canonical SMILES:	COC(=O)C1=C(SC=C1C(F)(F)F)N
InChI:	InChI=1S/C7H6F3NO2S/c1-13-6(12)4-3(7(8,9)10)2-14-5(4)11/h2H,11H2,1H3
InChI Key:	WJGAEDSTRCTZJP-UHFFFAOYSA-N
References:	Deng, J., et al. Eur. J. Med. Chem., 46, 71 (2010).

Complexity:	234
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.00713409
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	225.00713409
Rotatable Bond Count:	2
Topological Polar Surface Area:	80.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5