Ethyl 4-amino-1H-imidazole-5-carboxylate - ≥98% , CAS No.21190-16-9

CAS: 21190-16-9 Cat. No.: E588105 Molecular Weight: 155.16 EC Number: 802-162-5

GRADE & PURITY ≥98%

Synonyms

WAA19016 | Imidazole, 4-amino-5-ethyloxycarbonyl- | FT-0681619 | 4-amino-5-ethoxy-carbonylimidazole | ETHYL 5-AMINOIMIDAZOLE-4-CARBOXYLATE | SR-01000513190-1 | Z1318147494 | 5-amino-4-ethoxycarbonylimidazole | AKOS011050006 | AKOS015854671 | 5-amino-1H-im

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

WAA19016 | Imidazole, 4-amino-5-ethyloxycarbonyl- | FT-0681619 | 4-amino-5-ethoxy-carbonylimidazole | ETHYL 5-AMINOIMIDAZOLE-4-CARBOXYLATE | SR-01000513190-1 | Z1318147494 | 5-amino-4-ethoxycarbonylimidazole | AKOS011050006 | AKOS015854671 | 5-amino-1H-im

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758522
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758522
• Canonical Smiles: CCOC(=O)C1=C(N=CN1)N
• IUPAC Name: ethyl 4-amino-1H-imidazole-5-carboxylate
• InChIKey: NJMORFFDAXJHHM-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3O2/c1-2-11-6(10)4-5(7)9-3-8-4/h3H,2,7H2,1H3,(H,8,9)
• Isomeric SMILES: CCOC(=O)C1=C(N=CN1)N
• Alternate CAS: 21190-16-9
• NSC Number: 382775
• Molecular Weight: 155.16
• Reaxy-Rn: 640389
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=640389&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: Imidolactams Aminoimidazoles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Aminoimidazole - Imidolactam - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 155.150 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 155.069 Da
• Monoisotopic Mass: 155.069 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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