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Ethyl 2-Bromo-4-methylimidazole-5-carboxylate

Ethyl 2-Bromo-4-methylimidazole-5-carboxylate - CAS 95470-42-1

Name: Ethyl 2-Bromo-4-methylimidazole-5-carboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB041730
Product Name:	Ethyl 2-Bromo-4-methylimidazole-5-carboxylate
CAS:	95470-42-1
Synonyms:	2-bromo-5-methyl-1H-imidazole-4-carboxylic acid ethyl ester; ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate

Technical Data

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Patents

Computed Properties

IUPAC Name:	ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate
Description:	Ethyl 2-Bromo-4-methylimidazole-5-carboxylate (CAS# 95470-42-1) is a useful research chemical.
Molecular Weight:	233.06
Molecular Formula:	C7H9BrN2O2
Canonical SMILES:	CCOC(=O)C1=C(NC(=N1)Br)C
InChI:	InChI=1S/C7H9BrN2O2/c1-3-12-6(11)5-4(2)9-7(8)10-5/h3H2,1-2H3,(H,9,10)
InChI Key:	LYNIJZZYBZLQCU-UHFFFAOYSA-N
Boiling Point:	265.275 °C at 760 mmHg
Density:	1.656 g/cm³
LogP:	1.65730

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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

Publication Number	Title	Priority Date
WO-2021106230-A1	Novel phenol compound or salt thereof	20191129
WO-2021070132-A1	Bi-aryl dihydroorotate dehydrogenase inhibitors	20191010
AU-2017223416-A1	Heteroaryl inhibitors of PAD4	20160223
CA-3015482-A1	Heteroaryl inhibitors of pad4	20160223
EP-3419969-A1	Heteroaryl inhibitors of pad4	20160223

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.98474
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	231.98474
Rotatable Bond Count:	3
Topological Polar Surface Area:	55 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2