ethyl 2-(2-aminophenyl)-1,3-oxazole-4-carboxylate - ≥95% , CAS No.885274-55-5

CAS: 885274-55-5 Cat. No.: E187676 Molecular Weight: 232.2

GRADE & PURITY ≥95%

Synonyms

AKOS024260766 | DTXSID70695846 | A862019 | 2-(2-AMINO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER | FT-0742837 | AB27508 | ETHYL 2-(2-AMINOPHENYL)OXAZOLE-4-CARBOXYLATE | ETHYL 2-(2-AMINOPHENYL)-1,3-OXAZOLE-4-CARBOXYLATE | ETHYL2-(2-AMINOPHENYL)OXAZOLE-4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS024260766 | DTXSID70695846 | A862019 | 2-(2-AMINO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER | FT-0742837 | AB27508 | ETHYL 2-(2-AMINOPHENYL)OXAZOLE-4-CARBOXYLATE | ETHYL 2-(2-AMINOPHENYL)-1, 3-OXAZOLE-4-CARBOXYLATE | ETHYL2-(2-AMINOPHENYL)OXAZOLE-4

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=COC(=N1)C2=CC=CC=C2N
• IUPAC Name: ethyl 2-(2-aminophenyl)-1,3-oxazole-4-carboxylate
• InChIKey: ZWCFZYNFZFNPQE-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O3/c1-2-16-12(15)10-7-17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,2,13H2,1H3
• Isomeric SMILES: CCOC(=O)C1=COC(=N1)C2=CC=CC=C2N
• Molecular Weight: 232.2
• Reaxy-Rn: 22106368
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22106368&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: Phenyl-1,3-oxazoles
• Alternative Parents: Aniline and substituted anilines 2,4-disubstituted oxazoles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Aniline or substituted anilines - 2,4-disubstituted 1,3-oxazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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: 232.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 232.085 Da
• Monoisotopic Mass: 232.085 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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