1-Chloro-1,2-benziodoxol-3(1H)-one - CAS 59457-26-0

Catalog:	BB070191
Product Name:	1-Chloro-1,2-benziodoxol-3(1H)-one
CAS:	59457-26-0
Synonyms:	1-Chloro-1,2-benziodoxol-3-one; 1-Chlorobenziodoxol-3-one;3-Oxo-3H-2,1-benzoxiodolium Chloride

Technical Data

IUPAC Name:	1-chloro-1λ3,2-benziodoxol-3-one
Description:	1-Chloro-1,2-benziodoxol-3(1H)-one is an intermediate in the synthesis of 3-((5-Chloro-4-(pyridin-3-yl)pyrimidin-2-yl)amino)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide (C179120), an impurity of Nilotinib (N465300), which might be useful in treatment of chronic myelogenous leukemia.
Molecular Weight:	282.46
Molecular Formula:	C7H4ClIO2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)OI2Cl
InChI:	InChI=1S/C7H4ClIO2/c8-9-6-4-2-1-3-5(6)7(10)11-9/h1-4H
InChI Key:	XSZMFYQLHGJKKD-UHFFFAOYSA-N
Melting Point:	170- 173° C
Solubility:	DMSO (Slightly, Sonicated), Methanol (Slightly, Heated, Sonicated)
Appearance:	White to Light Yellow Solid
Storage:	-20°C Freezer, Under inert atmosphere
References:	Corbin, A., et al. J. Biol. Chem., 277, 32214(2002), Golemovic, M., et al. Clin. Cancer Res., 11, 4941 (2005), Gleixner, K., et al. Blood, 107, 752 (2006), Nicolini, F., et al. Leukemia, 20, 1061 (2006),.

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	281.89445
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	281.89445
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2