Ethyl imidazole-2-carboxylate - ≥98%(GC) , CAS No.33543-78-1

CAS: 33543-78-1 Cat. No.: E124091 Molecular Weight: 140.14 Beilstein Registry Number: 115685 EC Number: 681-997-5

GRADE & PURITY ≥98%(GC)

Synonyms

AM20080883 | EN300-98266 | ethoxyformyl imidazole | 2-Imidazolecarboxylic Acid Ethyl Ester | FT-0626194 | Ethyl1H-imidazole-2-carboxylate | Imidazole, 2-ethoxycarbonyl- | PS-4684 | DTXSID20338498 | MFCD03426031 | AB14751 | 2-ethoxycarbonylimidazole | IMID

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AM20080883 | EN300-98266 | ethoxyformyl imidazole | 2-Imidazolecarboxylic Acid Ethyl Ester | FT-0626194 | Ethyl1H-imidazole-2-carboxylate | Imidazole, 2-ethoxycarbonyl- | PS-4684 | DTXSID20338498 | MFCD03426031 | AB14751 | 2-ethoxycarbonylimidazole | IMID

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488190251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190251
• Canonical Smiles: CCOC(=O)C1=NC=CN1
• IUPAC Name: ethyl 1H-imidazole-2-carboxylate
• InChIKey: UHYNYIGCGVDBTC-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)
• Isomeric SMILES: CCOC(=O)C1=NC=CN1
• Molecular Weight: 140.14
• Beilstein: 115685
• Reaxy-Rn: 115685
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115685&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoles
• Alternative Parents: 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: Heteroaromatic compound - Imidazole - 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 imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
• 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(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Boil Point(°C): 51°C/0.3mmHg
• Melt Point(°C): 176-178°C
• Molecular Weight: 140.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 140.059 Da
• Monoisotopic Mass: 140.059 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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