3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one - CAS 66521-54-8

Name: 3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one
Brand: BOC Sciences
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Catalog:	BB033051
Product Name:	3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one
CAS:	66521-54-8
Synonyms:	(E)-3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-one

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Computed Properties

IUPAC Name:	(E)-3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-one
Description:	3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one (CAS# 66521-54-8) is a useful research chemical.
Molecular Weight:	176.22
Molecular Formula:	C10H12N2O
Canonical SMILES:	CN(C)C=CC(=O)C1=CC=CC=N1
InChI:	InChI=1S/C10H12N2O/c1-12(2)8-6-10(13)9-5-3-4-7-11-9/h3-8H,1-2H3/b8-6+
InChI Key:	BWERGHWJEBQNQV-SOFGYWHQSA-N
Boiling Point:	281.4 °C at 760 mmHg
Density:	1.07 g/cm³
MDL:	MFCD00115039
LogP:	1.33960

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Related Functional Groups

Pyridines

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[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[1951441-75-0]C8H13ClN2O
2-(6-Methoxypyridin-2-yl)ethan-1-amine hydrochloride
[104496-91-5]C7H9N3OS
2-(Pyridin-2-ylthio)acetohydrazide
[76167-49-2]C11H10N2O
2-(Pyridin-3-yloxy)aniline
[871507-15-2]C23H18N2O2
2-(Pyridin-4-yl)-1-(4-(quinolin-2-ylmethoxy)phenyl)ethan-1-one

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21577518	20090808	(E)-3-Dimethyl-amino-1-(2-pyrid-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online
21583001	20090514	trans-Diaqua-bis[(E)-3-(dimethyl-amino)-1-(2-pyrid-yl)prop-2-en-1-one-κN,O]cobalt(II) dinitrate dihydrate	Acta crystallographica. Section E, Structure reports online

Complexity:	199
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	176.094963011
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	176.094963011
Rotatable Bond Count:	3
Topological Polar Surface Area:	33.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2