Ethyl 1-Hydroxy-1H-1,2,3-triazole-4-carboxylate - ≥98%(HPLC) , CAS No.137156-41-3

CAS: 137156-41-3 Cat. No.: E138184 Molecular Weight: 157.13

GRADE & PURITY ≥98%(HPLC)

Synonyms

Ethyl 1-hydroxy-1H-1,2,3-triazole-4-carboxylate | 1-Hydroxy-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester | 1-HYDROXY-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE | AS-11074 | 1H-1,2,3-Triazole-4-carboxylic acid, 1-hydroxy-, ethyl ester | 1-Hydroxy-1H-1,2,3-triazol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl 1-hydroxy-1H-1, 2, 3-triazole-4-carboxylate | 1-Hydroxy-1H-[1, 2, 3]triazole-4-carboxylic acid ethyl ester | 1-HYDROXY-1H-1, 2, 3-TRIAZOLE-4-CARBOXYLATE | AS-11074 | 1H-1, 2, 3-Triazole-4-carboxylic acid, 1-hydroxy-, ethyl ester | 1-Hydroxy-1H-1, 2, 3-triazol

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488195188
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195188
• Canonical Smiles: CCOC(=O)C1=CN(N=N1)O
• IUPAC Name: ethyl 1-hydroxytriazole-4-carboxylate
• InChIKey: FIRHQRGFVOSDDY-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O3/c1-2-11-5(9)4-3-8(10)7-6-4/h3,10H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN(N=N1)O
• Molecular Weight: 157.13
• Reaxy-Rn: 7476418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7476418&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,3-triazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 105 °C
• Molecular Weight: 157.130 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 157.049 Da
• Monoisotopic Mass: 157.049 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 152.000
• 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