Methyl 1H-1,2,3-triazole-4-carboxylate - ≥98% , CAS No.4967-77-5

CAS: 4967-77-5 Cat. No.: M589257 Peso molecular: 127.10 Número EC: 816-665-2

GRADE & PURITY ≥98%

Synonyms

DTXSID60412928 | SCHEMBL2210189 | FT-0708166 | METHYL 1,2,3-TRIAZOLE-4-CARBOXYLATE | Methyl 2h-1,2,3-Triazole-4-Carboxylate | AMY20525 | Methyl2h-1,2,3-Triazole-4-Carboxylate | 1H-1,2,3-Triazole-4-carboxylic acid, methyl ester | EN300-51644 | Methyl 2H-tr

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

DTXSID60412928 | SCHEMBL2210189 | FT-0708166 | METHYL 1, 2, 3-TRIAZOLE-4-CARBOXYLATE | Methyl 2h-1, 2, 3-Triazole-4-Carboxylate | AMY20525 | Methyl2h-1, 2, 3-Triazole-4-Carboxylate | 1H-1, 2, 3-Triazole-4-carboxylic acid, methyl ester | EN300-51644 | Methyl 2H-tr

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=NNN=C1
• IUPAC Name: methyl 2H-triazole-4-carboxylate
• InChIKey: FZXQUCUWEZQIHL-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O2/c1-9-4(8)3-2-5-7-6-3/h2H,1H3,(H,5,6,7)
• Isómeros SMILES: COC(=O)C1=NNN=C1
• Peso molecular: 127.10
• Reaxy-Rn: 509371
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509371&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Methyl ester - 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 127.100 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 127.038 Da
• Monoisotopic Mass: 127.038 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 116.000
• 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