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Ethyl 4,5-dibromo-1H-imidazole-2-carboxylate - 98%, high purity , CAS No.74840-99-6
Basic Description
Synonyms
ethyl 4,5-dibromo-1H-imidazole-2-carboxylate | 74840-99-6 | DTXSID60504958 | ZCA84099 | MFCD21496615 | AKOS025404446 | DS-9837 | CS-0054330 | ethyl4,5-dibromo-1H-imidazole-2-carboxylate
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Imidazoles
Intermediate Tree Nodes
Substituted imidazoles - Trisubstituted imidazoles
Direct Parent
2,4,5-trisubstituted imidazoles
Alternative Parents
Aryl bromides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,4,5-trisubstituted-imidazole - Aryl bromide - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 2, 4, and 5.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
ethyl 4,5-dibromo-1H-imidazole-2-carboxylate
INCHI
InChI=1S/C6H6Br2N2O2/c1-2-12-6(11)5-9-3(7)4(8)10-5/h2H2,1H3,(H,9,10)
InChIKey
RAKBRBUOFBTKPC-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=NC(=C(N1)Br)Br
Isomeric SMILES
CCOC(=O)C1=NC(=C(N1)Br)Br
Molecular Weight
297.93
Reaxy-Rn
4403652
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4403652&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
297.930 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
297.878 Da
Monoisotopic Mass
295.88 Da
Topological Polar Surface Area
55.000 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
179.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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