Methyl oxazole-2-carboxylate - ≥95% , CAS No.31698-88-1

CAS: 31698-88-1 Cat. No.: M192690 Molecular Weight: 127.10

GRADE & PURITY ≥95%

Synonyms

METHYL 2-OXAZOLECARBOXYLATE | A856303 | SCHEMBL742254 | FT-0703986 | MFCD07699294 | C74629 | AKOS006285624 | Methyloxazole-2-carboxylate | EN300-226132 | AB42108 | DTXSID40701569 | METHYL 1,3-OXAZOLE-2-CARBOXYLATE | DS-2740 | Methyl oxazole-2-carboxylate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

METHYL 2-OXAZOLECARBOXYLATE | A856303 | SCHEMBL742254 | FT-0703986 | MFCD07699294 | C74629 | AKOS006285624 | Methyloxazole-2-carboxylate | EN300-226132 | AB42108 | DTXSID40701569 | METHYL 1, 3-OXAZOLE-2-CARBOXYLATE | DS-2740 | Methyl oxazole-2-carboxylate

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=NC=CO1
• IUPAC Name: methyl 1,3-oxazole-2-carboxylate
• InChIKey: GSKQTLDIWHGWSR-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO3/c1-8-5(7)4-6-2-3-9-4/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=NC=CO1
• Molecular Weight: 127.10
• Reaxy-Rn: 971256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971256&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazoles
• Alternative Parents: Methyl esters Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Methyl ester - Oxazole - Carboxylic acid ester - Oxacycle - Azacycle - 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 oxazoles. These are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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: 127.100 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 127.027 Da
• Monoisotopic Mass: 127.027 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 115.000
• 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