3',5,5'-Trichlorosalicylanilide - CAS 106480-60-8

Catalog:	BB076842
Product Name:	3',5,5'-Trichlorosalicylanilide
CAS:	106480-60-8
Synonyms:	5-Chloro-N-(3,5-dichlorophenyl)-2-hydroxybenzamide

Technical Data

IUPAC Name:	5-chloro-N-(3,5-dichlorophenyl)-2-hydroxybenzamide
Description:	3',5,5'-Trichlorosalicylanilide, can be used for the synthesis of a novel series of 2-hydroxydiarylamide derivatives, as novel type II transmembrane serine protease (TMPRSS4) inhibitors, having anticancer activity.
Molecular Weight:	316.57
Molecular Formula:	C13H8Cl3NO2
Canonical SMILES:	C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)Cl)Cl)O
InChI:	InChI=1S/C13H8Cl3NO2/c14-7-1-2-12(18)11(6-7)13(19)17-10-4-8(15)3-9(16)5-10/h1-6,18H,(H,17,19)
InChI Key:	FJIIZNKTKISOBM-UHFFFAOYSA-N
Melting Point:	242-244°C
Solubility:	DMSO (Slightly), Methanol (Slightly, Heated and Sonicated)
Appearance:	Off-White to Pale Green Solid
Storage:	4°C, Inert atmosphere
References:	Kang, S., et al. Bioorg. Med. Chem. Lett., 23, 1748 (2013).

Complexity:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	314.962062
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	314.962062
Rotatable Bond Count:	2
Topological Polar Surface Area:	49.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.7