Ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate - ≥97% , CAS No.37641-36-4

CAS: 37641-36-4 Cat. No.: E635902 Molecular Weight: 156.14 EC Number: 827-149-1 PubChem CID: 13407467

GRADE & PURITY ≥97%

Synonyms

AM86171 | Ethyl5-Methyl-1,3,4-oxadiazole-2-carboxylate | 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, ethyl ester | EN300-88710 | 5-Methyl-1,3,4-Oxadiazole-2-carboxylic acid ethyl ester | 5-Methyl-1,3,4oxadiazole-2-carboxylic acid ethyl ester | DTXSID80

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AM86171 | Ethyl5-Methyl-1, 3, 4-oxadiazole-2-carboxylate | 1, 3, 4-Oxadiazole-2-carboxylic acid, 5-methyl-, ethyl ester | EN300-88710 | 5-Methyl-1, 3, 4-Oxadiazole-2-carboxylic acid ethyl ester | 5-Methyl-1, 3, 4oxadiazole-2-carboxylic acid ethyl ester | DTXSID80

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NN=C(O1)C
• IUPAC Name: ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
• InChIKey: WSWXWCDHGTWBRW-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O3/c1-3-10-6(9)5-8-7-4(2)11-5/h3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=NN=C(O1)C
• Alternate CAS: 37641-36-4
• PubChem CID: 13407467
• Molecular Weight: 156.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,4-oxadiazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,3,4-oxadiazole - Carboxylic acid ester - Oxacycle - 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 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively.
• 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: 156.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 156.053 Da
• Monoisotopic Mass: 156.053 Da
• Topological Polar Surface Area: 65.200 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