2-Acetyl-1H-imidazole - CAS 53981-69-4

Catalog:	BB028428
Product Name:	2-Acetyl-1H-imidazole
CAS:	53981-69-4
Synonyms:	1-(1H-imidazol-2-yl)ethanone; 1-(1H-imidazol-2-yl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(1H-imidazol-2-yl)ethanone
Description:	2-Acetyl-1H-imidazole (CAS# 53981-69-4) is a useful research chemical.
Molecular Weight:	110.11
Molecular Formula:	C5H6N2O
Canonical SMILES:	CC(=O)C1=NC=CN1
InChI:	InChI=1S/C5H6N2O/c1-4(8)5-6-2-3-7-5/h2-3H,1H3,(H,6,7)
InChI Key:	OSMJIXXVEWORDJ-UHFFFAOYSA-N
Boiling Point:	269.4 °C at 760 mmHg
Density:	1.19 g/cm³
MDL:	MFCD09878742
LogP:	1.41430

Publication Number	Title	Priority Date
WO-2015200078-A1	Fatty acids and their use in conjugation to biomolecules	20140623
WO-2015200080-A1	Site specific protein modifications	20140623
WO-2015150722-A1	A therapeutic agent for use in the treatment of infections	20140401
WO-2015138753-A1	Treatments for gastrointestinal conditions	20140312
WO-2015095477-A1	[1,2,4]triazolo[1,5-a]pyrimidine derivatives as protozoan proteasome inhibitors for the treatment of parasitic diseases such as leishmaniasis	20131219

PMID	Publication Date	Title	Journal
11456506	20010117	Catalysis of the methanolysis of activated amides by divalent and trivalent metal ions. The effect of Zn(2+), Co(2+), and La(3+) on the methanolysis of acetylimidazole and its (NH(3))(5)Co(III) complex	Journal of the American Chemical Society

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	110.048012819
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	110.048012819
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1