Ethyl 2-amino-5-bromo-1,3-oxazole-4-carboxylate - ≥95% , CAS No.914347-40-3

CAS: 914347-40-3 Cat. No.: E188160 Molecular Weight: 235 PubChem CID: 45036925

GRADE & PURITY ≥95%

Synonyms

Ethyl2-amino-5-bromooxazole-4-carboxylate | 2-Amino-5-bromo-4-oxazolecarboxylic acid ethyl ester | DTXSID40661750 | AS-30737 | ethyl 2-amino-5-bromo-1,3-oxazole-4-carboxylate | Ethyl 2-amino-5-bromo-oxazole-4-carboxylate | Ethyl 2-amino-5-bromooxazole-4-c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl2-amino-5-bromooxazole-4-carboxylate | 2-Amino-5-bromo-4-oxazolecarboxylic acid ethyl ester | DTXSID40661750 | AS-30737 | ethyl 2-amino-5-bromo-1, 3-oxazole-4-carboxylate | Ethyl 2-amino-5-bromo-oxazole-4-carboxylate | Ethyl 2-amino-5-bromooxazole-4-c

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC(=N1)N)Br
• IUPAC Name: ethyl 2-amino-5-bromo-1,3-oxazole-4-carboxylate
• InChIKey: QCEFXSNXPCHIKP-UHFFFAOYSA-N
• INCHI: 1S/C6H7BrN2O3/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)
• Isomeric SMILES: CCOC(=O)C1=C(OC(=N1)N)Br
• PubChem CID: 45036925
• Molecular Weight: 235

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: Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-oxazole - Aryl bromide - Aryl halide - Heteroaromatic compound - Vinylogous halide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary amine - Organic oxygen compound - 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: 235.040 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 233.964 Da
• Monoisotopic Mass: 233.964 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• 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