4-Methyl-1,2,5-oxadiazole-3-carboxylic acid - ≥98% , CAS No.58677-34-2

CAS: 58677-34-2 Cat. No.: M589575 Molecular Weight: 128.09 EC Number: 675-516-8

GRADE & PURITY ≥98%

Synonyms

EN300-75674 | FT-0677184 | SCHEMBL261709 | 1,2,5-oxadiazole-3-carboxylic acid, 4-methyl- | DTXSID00310934 | NSC234497 | NSC-234497 | 4-methyl-1,2,5-oxadiazole-3-carboxylicacid | 4-methyl-1,2,5-oxadiazole-3-carboxylic acid | SY079200 | S12290 | BBL028634 |

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

EN300-75674 | FT-0677184 | SCHEMBL261709 | 1, 2, 5-oxadiazole-3-carboxylic acid, 4-methyl- | DTXSID00310934 | NSC234497 | NSC-234497 | 4-methyl-1, 2, 5-oxadiazole-3-carboxylicacid | 4-methyl-1, 2, 5-oxadiazole-3-carboxylic acid | SY079200 | S12290 | BBL028634 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=NON=C1C(=O)O
• IUPAC Name: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
• InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
• INCHI: 1S/C4H4N2O3/c1-2-3(4(7)8)6-9-5-2/h1H3,(H,7,8)
• Isomeric SMILES: CC1=NON=C1C(=O)O
• Molecular Weight: 128.09
• Reaxy-Rn: 118700
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118700&ln=

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: Furazans
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Furazan - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - 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 furazans. These are compounds containing a furazan moiety, which consists of a five-membered aromatic ring with 1 oxygen and 2 nitrogen atoms at positions 2, 1, and 5, 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: 128.090 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 128.022 Da
• Monoisotopic Mass: 128.022 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 9
• 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

References

1. Xiuping Chen, Ting Zhang, Guangfei Qu, Yuanchuan Ren, Zuoliang Wang, Jun Wang, Ping Lu, Minhua Cheng, Xiaomei Chu.  (2023)  Mechanism study on a novel Cu/Fe co-catalyzed heterogeneous particle mediated activation of hydrogen peroxide for efficient degradation of cyanides.  Journal of Water Process Engineering,      [PMID:] [10.1016/j.jwpe.2023.104414]