Ethyl 5-methyl-1h-imidazole-4-carboxylate - ≥98% , CAS No.51605-32-4

CAS: 51605-32-4 Cat. No.: E184901 Molecular Weight: 154.2 EC Number: 257-315-3

GRADE & PURITY ≥98%

Synonyms

NSC 195976 | 4-methyl-5-carbethoxyimidazole | MFCD09749828 | AKOS015860168 | ethyl 4-methyl-1H-imidazole-5-carboxylate;Ethyl 5-methyl-1H-imidazole-4-carboxylate | ETHYL5-METHYL-1H-IMIDAZOLE-4-CARBOXYLATE | EINECS 257-315-3 | 5-methyl-1H-imidazole-4-carbox

Storage

Room temperature

Shipped In

Normal

Overview

Ethyl 4-methyl-5-imidazolecarboxylate forms coordination compounds with Co(2+). These compounds inhibit photosynthetic electron flow and ATP-synthesis and acts as Hill reaction inhibitors.

Specifications

Synonyms

NSC 195976 | 4-methyl-5-carbethoxyimidazole | MFCD09749828 | AKOS015860168 | ethyl 4-methyl-1H-imidazole-5-carboxylate;Ethyl 5-methyl-1H-imidazole-4-carboxylate | ETHYL5-METHYL-1H-IMIDAZOLE-4-CARBOXYLATE | EINECS 257-315-3 | 5-methyl-1H-imidazole-4-carbox

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187169
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187169
• Canonical Smiles: CCOC(=O)C1=C(NC=N1)C
• IUPAC Name: ethyl 5-methyl-1H-imidazole-4-carboxylate
• InChIKey: VLDUBDZWWNLZCU-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O2/c1-3-11-7(10)6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)
• Isomeric SMILES: CCOC(=O)C1=C(NC=N1)C
• WGK Germany: 3
• Molecular Weight: 154.2
• Reaxy-Rn: 4177729
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4177729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 204 °C
• Molecular Weight: 154.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 154.074 Da
• Monoisotopic Mass: 154.074 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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