2-Methyl-3-(4-trifluoromethoxyphenyl)benzoic Acid - CAS 1221722-10-6

Catalog:	BB076165
Product Name:	2-Methyl-3-(4-trifluoromethoxyphenyl)benzoic Acid
CAS:	1221722-10-6
Synonyms:	2-METHYL-3-(4-TRIFLUOROMETHOXYPHENYL)BENZOIC ACID; Sonidegib metabolite M48; 2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoic acid; 2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxylic acid; (2-Methyl-3-(4-trifluoromethoxyphenyl)benzoic acid; (1,1'-Biphenyl)-3-carboxylic acid, 2-methyl-4'-(trifluoromethoxy)-

Technical Data

IUPAC Name:	2-methyl-3-[4-(trifluoromethoxy)phenyl]benzoic acid
Description:	2-Methyl-3-(4-trifluoromethoxyphenyl)benzoic Acid is a useful research chemical used in the clinical discovery of NVP-LDE225 as selective Smoothened antagonist.
Molecular Weight:	296.24
Molecular Formula:	C15H11F3O3
Canonical SMILES:	CC1=C(C=CC=C1C(=O)O)C2=CC=C(C=C2)OC(F)(F)F
InChI:	InChI=1S/C15H11F3O3/c1-9-12(3-2-4-13(9)14(19)20)10-5-7-11(8-6-10)21-15(16,17)18/h2-8H,1H3,(H,19,20)
InChI Key:	LNRROOUNLXDADK-UHFFFAOYSA-N
Melting Point:	113-115°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	White Solid
Storage:	-20°C Freezer
References:	Pan, S., et al. ACS Med. Chem. Lett., 1, 130 (2010).

Complexity:	362
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	296.06602869
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	296.06602869
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6