Ethyl 2-amino-4-methyloxazole-5-carboxylate - ≥98% , CAS No.79221-15-1

CAS: 79221-15-1 Cat. No.: E186653 Molecular Weight: 170.2 EC Number: 692-406-5

GRADE & PURITY ≥98%

Synonyms

SY107219 | DTXSID10508961 | FT-0682908 | AKOS006283535 | SCHEMBL781841 | ethyl 2-amino-4-methyl-oxazole-5-carboxylate | Ethyl 2-amino-4-methyloxazole-5-carboxylate | BF-0722 | ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate | ETHYL 2-IMINO-4-METHYL-2,3-D

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY107219 | DTXSID10508961 | FT-0682908 | AKOS006283535 | SCHEMBL781841 | ethyl 2-amino-4-methyl-oxazole-5-carboxylate | Ethyl 2-amino-4-methyloxazole-5-carboxylate | BF-0722 | ethyl 2-amino-4-methyl-1, 3-oxazole-5-carboxylate | ETHYL 2-IMINO-4-METHYL-2, 3-D

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N=C(O1)N)C
• IUPAC Name: ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate
• InChIKey: LACXTUNIUGNJDW-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O3/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3,(H2,8,9)
• Isomeric SMILES: CCOC(=O)C1=C(N=C(O1)N)C
• Molecular Weight: 170.2
• Reaxy-Rn: 5930497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5930497&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: 2,4,5-trisubstituted oxazoles
• Alternative Parents: Primary aromatic amines Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-oxazole - Primary aromatic amine - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2, 4 and 5 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

• Molecular Weight: 170.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 170.069 Da
• Monoisotopic Mass: 170.069 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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