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Methyl 1-ethyl-1H-benzo[d]imidazole-6-carboxylate - 98%, high purity , CAS No.1199773-11-9
Basic Description
Synonyms
1199773-11-9 | Methyl 1-ethyl-1H-benzo[d]imidazole-6-carboxylate | methyl 1-ethyl-1H-1,3-benzodiazole-6-carboxylate | methyl 3-ethylbenzimidazole-5-carboxylate | Methyl 1-ethyl-1H-benzimidazole-6-carboxylate | Methyl1-ethyl-1H-benzo[d]imidazole-6-carboxylate | CHEMBL
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzimidazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzimidazoles
Alternative Parents
N-substituted imidazoles Benzenoids Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzimidazole - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl 3-ethylbenzimidazole-5-carboxylate
INCHI
InChI=1S/C11H12N2O2/c1-3-13-7-12-9-5-4-8(6-10(9)13)11(14)15-2/h4-7H,3H2,1-2H3
InChIKey
NIXOFQRQEJNWRB-UHFFFAOYSA-N
Smiles
CCN1C=NC2=C1C=C(C=C2)C(=O)OC
Isomeric SMILES
CCN1C=NC2=C1C=C(C=C2)C(=O)OC
Molecular Weight
204.2
Reaxy-Rn
28922101
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28922101&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
204.220 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
204.09 Da
Monoisotopic Mass
204.09 Da
Topological Polar Surface Area
44.100 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
245.000
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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