Methyl 2-methyloxazole-4-carboxylate - ≥97% , CAS No.85806-67-3

CAS: 85806-67-3 Cat. No.: M590369 Molecular Weight: 141.12 EC Number: 625-907-4

GRADE & PURITY ≥97%

Synonyms

AKOS006339865 | DTXSID80445935 | 4-OXAZOLECARBOXYLIC ACID, 2-METHYL-, METHYL ESTER | Methyl 2-methyloxazole-4-carboxylate, 97% | methyl 2-methyl-1,3-oxazole-4-carboxylate | SY018269 | NBBUIANVONUUEM-UHFFFAOYSA-N | AC-6350 | 2-Methyl-oxazole-4-carboxylic a

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

AKOS006339865 | DTXSID80445935 | 4-OXAZOLECARBOXYLIC ACID, 2-METHYL-, METHYL ESTER | Methyl 2-methyloxazole-4-carboxylate, 97% | methyl 2-methyl-1, 3-oxazole-4-carboxylate | SY018269 | NBBUIANVONUUEM-UHFFFAOYSA-N | AC-6350 | 2-Methyl-oxazole-4-carboxylic a

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CC1=NC(=CO1)C(=O)OC
• IUPAC Name: methyl 2-methyl-1,3-oxazole-4-carboxylate
• InChIKey: NBBUIANVONUUEM-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3/c1-4-7-5(3-10-4)6(8)9-2/h3H,1-2H3
• Isomeric SMILES: CC1=NC(=CO1)C(=O)OC
• WGK Germany: 3
• Alternate CAS: 85806-67-3
• Molecular Weight: 141.12
• Reaxy-Rn: 775007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775007&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: 2,4-disubstituted oxazoles
• Alternative Parents: Methyl esters Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-oxazole - Heteroaromatic compound - Methyl ester - 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 2,4-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole 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

• Melt Point(°C): 56-60 °C
• Molecular Weight: 141.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 141.043 Da
• Monoisotopic Mass: 141.043 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 137.000
• 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