N-(4-Chlorobenzyl)-1-(5-nitrothiophen-2-yl)methanamine - CAS 1384516-10-2

Catalog:	BB070167
Product Name:	N-(4-Chlorobenzyl)-1-(5-nitrothiophen-2-yl)methanamine
CAS:	1384516-10-2
Synonyms:	N-(4-chlorobenzyl)-1-(5-nitrothiophen-2-yl)methanamine; 1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

Technical Data

IUPAC Name:	1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
Description:	N-(4-Chlorobenzyl)-1-(5-nitrothiophen-2-yl)methanamine is an analogue of GSK 4112 (G797700) which is a synthetic ligand for REV-ERBα, a member of the nuclear receptor superfamily that functions as a receptor for the porphoryin heme. GSK 4112 mimics the action of heme acting as agonist and suppresses the expression of REV-ERBα target genes involved in gluconeogenesis.
Molecular Weight:	282.75
Molecular Formula:	C12H11ClN2O2S
Canonical SMILES:	C1=CC(=CC=C1CNCC2=CC=C(S2)[N+](=O)[O-])Cl
InChI:	InChI=1S/C12H11ClN2O2S/c13-10-3-1-9(2-4-10)7-14-8-11-5-6-12(18-11)15(16)17/h1-6,14H,7-8H2
InChI Key:	JYRPCZZOPOWZAY-UHFFFAOYSA-N
Melting Point:	>41°C (dec.)
Solubility:	Chloroform (Slightly), DMSO (Slightly)
Appearance:	Light Brown to Brown Solid
Storage:	-20°C Freezer, Under inert atmosphere
References:	Kojetin, D., et al. ACS Chem. Biol., 6, 131 (2011); Grant, D., et al. ACS Chem. Biol., 5, 925 (2010).

Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.0229765
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	282.0229765
Rotatable Bond Count:	4
Topological Polar Surface Area:	86.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3