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Ethyl 2-Bromo-1,4-dimethylimidazole-5-carboxylate

Ethyl 2-Bromo-1,4-dimethylimidazole-5-carboxylate - CAS 113444-43-2

Catalog:	BB003179
Product Name:	Ethyl 2-Bromo-1,4-dimethylimidazole-5-carboxylate
CAS:	113444-43-2
Synonyms:	2-bromo-3,5-dimethyl-4-imidazolecarboxylic acid ethyl ester; ethyl 2-bromo-3,5-dimethylimidazole-4-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-bromo-3,5-dimethylimidazole-4-carboxylate
Description:	Ethyl 2-Bromo-1,4-dimethylimidazole-5-carboxylate (CAS# 113444-43-2 ) is a useful research chemical.
Molecular Weight:	247.09
Molecular Formula:	C8H11BrN2O2
Canonical SMILES:	CCOC(=O)C1=C(N=C(N1C)Br)C
InChI:	InChI=1S/C8H11BrN2O2/c1-4-13-7(12)6-5(2)10-8(9)11(6)3/h4H2,1-3H3
InChI Key:	MPOYJJZUWSCBJH-UHFFFAOYSA-N
LogP:	1.66770

Publication Number	Title	Priority Date
WO-2021106230-A1	Novel phenol compound or salt thereof	20191129
WO-2021007477-A1	Indazoles and azaindazoles as lrrk2 inhibitors	20190711
US-10626095-B2	Cyanotriazole compounds	20130717
US-2016229816-A1	Cyanotriazole compounds	20130717
EP-2593447-A2	New heterocyclic compounds as pesticides	20100715

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[956439-56-8]
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[91552-11-3]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.00039
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	246.00039
Rotatable Bond Count:	3
Topological Polar Surface Area:	44.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2