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Ethyl 1-Methyl-5-nitroimidazole-2-carboxylate

Ethyl 1-Methyl-5-nitroimidazole-2-carboxylate - CAS 1564-49-4

Catalog:	BB011225
Product Name:	Ethyl 1-Methyl-5-nitroimidazole-2-carboxylate
CAS:	1564-49-4
Synonyms:	1-methyl-5-nitro-2-imidazolecarboxylic acid ethyl ester; ethyl 1-methyl-5-nitroimidazole-2-carboxylate

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	ethyl 1-methyl-5-nitroimidazole-2-carboxylate
Description:	Ethyl 1-Methyl-5-nitroimidazole-2-carboxylate (CAS# 1564-49-4) is a useful research chemical.
Molecular Weight:	199.16
Molecular Formula:	C7H9N3O4
Canonical SMILES:	CCOC(=O)C1=NC=C(N1C)[N+](=O)[O-]
InChI:	InChI=1S/C7H9N3O4/c1-3-14-7(11)6-8-4-5(9(6)2)10(12)13/h4H,3H2,1-2H3
InChI Key:	IFMBEWCVGFBHPO-UHFFFAOYSA-N
LogP:	1.02820

Publication Number	Title	Priority Date
US-4026903-A	Substituted 5-nitroimidazoles	19731025
US-3715364-A	Nitroimidazole carboxamides	19701228
US-3649638-A	Substituted 5-nitroimidazoles	19681011
US-3790589-A	Substituted 5-nitroimidazoles and method of preparing the same	19681011
US-3940411-A	5-Amino-1-methyl-3-(1-methyl-5-nitro-2-imidazolyl)-1H-1,2,4-triazole	19681011

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Related Functional Groups

Carbonyl Compounds

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[87-88-7]
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[959574-98-2]
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[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.05930578
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	199.05930578
Rotatable Bond Count:	3
Topological Polar Surface Area:	89.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6