2-Bromo-1-(4-pyridyl)ethanone - CAS 6221-13-2

Catalog:	BB031459
Product Name:	2-Bromo-1-(4-pyridyl)ethanone
CAS:	6221-13-2
Synonyms:	2-bromo-1-pyridin-4-ylethanone; 2-bromo-1-pyridin-4-ylethanone

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-1-pyridin-4-ylethanone
Description:	2-Bromo-1-(4-pyridyl)ethanone (CAS# 6221-13-2) is a useful research chemical.
Molecular Weight:	200.03
Molecular Formula:	C7H6BrNO
Canonical SMILES:	C1=CN=CC=C1C(=O)CBr
InChI:	InChI=1S/C7H6BrNO/c8-5-7(10)6-1-3-9-4-2-6/h1-4H,5H2
InChI Key:	NAFCUKZZHZYPKB-UHFFFAOYSA-N
Boiling Point:	268.3 °C at 760 mmHg
Density:	1.57 g/cm³
Appearance:	Solid
MDL:	MFCD06253791
LogP:	1.65920

Publication Number	Title	Priority Date
WO-2021127301-A1	4-phenyl-n-(phenyl)thiazol-2-amine derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
US-2020392130-A1	SUBSTITUTED PYRAZOLO[4,3-b]PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS	20190614
WO-2020249791-A1	SUBSTITUTED PYRAZOLO[4,3-b]PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS	20190614
WO-2020221380-A1	Selective ligands of human constitutive androstane receptor	20190430
WO-2019053427-A1	HETEROARYL SUBSTITUTED BETA-HYDROXYETHYLAMINO FOR USE IN THE TREATMENT OF HYPERGLYCEMIA	20170913

PMID	Publication Date	Title	Journal
17258457	20070315	Probing binding requirements of NAD kinase with modified substrate (NAD) analogues	Bioorganic & medicinal chemistry letters

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Complexity:	121
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.96328
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.96328
Rotatable Bond Count:	2
Topological Polar Surface Area:	30
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1