Ethyl 4-Chloro-3,5-dimethylpicolinate - CAS 187222-17-9

Catalog:	BB065804
Product Name:	Ethyl 4-Chloro-3,5-dimethylpicolinate
CAS:	187222-17-9
Synonyms:	Ethyl 4-Chloro-3,5-dimethylpyridine-2-carboxylate; 4-Chloro-3,5-dimethyl-2-pyridinecarboxylic Acid Ethyl Ester

Technical Data

IUPAC Name:	ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate
Description:	Ethyl 4-Chloro-3,5-dimethylpicolinate s an intermediate in the synthesis of Omeprazole (O635000), which binds covalently to proton pum, inhibits gastric secreation and is used as an antiulcerative.
Molecular Weight:	213.66
Molecular Formula:	C10H12ClNO2
Canonical SMILES:	CCOC(=O)C1=NC=C(C(=C1C)Cl)C
InChI:	InChI=1S/C10H12ClNO2/c1-4-14-10(13)9-7(3)8(11)6(2)5-12-9/h5H,4H2,1-3H3
InChI Key:	HUELRMPWVNICQL-UHFFFAOYSA-N
References:	Muller, P., et al. Arzneimittel-Forsch., 33, 1685 (1983); Wallmark, B., et al. Biochim. Biophys. Acta., 778, 549 (1984); Morii, M., et al. J. Biol. chem., 268, 21553 (1993); Ritter, M., et al. Br. J. Pharmacol., 124, 627 (1998).

Complexity:	210
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.0556563
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.0556563
Rotatable Bond Count:	3
Topological Polar Surface Area:	39.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8