2-(2,6-Difluoro-4-methoxyphenyl)-2-oxoacetic Acid - CAS 1183701-25-8

Catalog:	BB055789
Product Name:	2-(2,6-Difluoro-4-methoxyphenyl)-2-oxoacetic Acid
CAS:	1183701-25-8
Synonyms:	2,6-Difluoro-4-methoxy-α-oxo-benzeneacetic Acid

Technical Data

IUPAC Name:	2-(2,6-difluoro-4-methoxyphenyl)-2-oxoacetic acid
Description:	2-(2,6-Difluoro-4-methoxyphenyl)-2-oxoacetic Acid is a derivative of 3,5-Difluoroanisole (D445395), which is used in the preparation of indazole arylsulfonamides as allosteric CC-chemokine receptor 4 antagonists. Also used in the preparation of imidazo[1,5-a]pyrido[3,2-e]pyrazines and imidazo[1,5-a]quinoxalines as orally active phosphodiesterase 10A inhibitors.
Molecular Weight:	216.14
Molecular Formula:	C9H6F2O4
Canonical SMILES:	COC1=CC(=C(C(=C1)F)C(=O)C(=O)O)F
InChI:	InChI=1S/C9H6F2O4/c1-15-4-2-5(10)7(6(11)3-4)8(12)9(13)14/h2-3H,1H3,(H,13,14)
InChI Key:	KEHUPPXBYYVOAH-UHFFFAOYSA-N
References:	Procopiou, P.A., et al. J. Med. Chem., 56, 1946 (2013); Malamas, M.S., et al. J. Med. Chem., 54, 7621 (2011).

Complexity:	257
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	216.02341499
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	216.02341499
Rotatable Bond Count:	3
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5