ethyl 5-amino-3-methylisoxazole-4-carboxylate - ≥97% , CAS No.25786-72-5

CAS: 25786-72-5 Cat. No.: E330590 Peso molecular: 170.17 Número EC: 978-031-2

GRADE & PURITY ≥97%

Synonyms

5-Amino-3-methyl-isoxazole-4-carboxylic acid ethyl ester | SY065351 | Z90667557 | Ethyl 5-amino-3-methyl-4-isoxazolecarboxylate | EN300-13563 | ULIKRPZEQZFBPS-UHFFFAOYSA-N | HMS1620B10 | AKOS001121155 | DTXSID40351922 | F2124-0455 | STK772678 | W-202088 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-Amino-3-methyl-isoxazole-4-carboxylic acid ethyl ester | SY065351 | Z90667557 | Ethyl 5-amino-3-methyl-4-isoxazolecarboxylate | EN300-13563 | ULIKRPZEQZFBPS-UHFFFAOYSA-N | HMS1620B10 | AKOS001121155 | DTXSID40351922 | F2124-0455 | STK772678 | W-202088 |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191216
• Sonrisas canónicas: CCOC(=O)C1=C(ON=C1C)N
• IUPAC Name: ethyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
• InChIKey: ULIKRPZEQZFBPS-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=C(ON=C1C)N
• Peso molecular: 170.17
• Reaxy-Rn: 131420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Isoxazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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

Propiedades químicas y físicas

• Peso molecular: 170.170 g/mol
• XLogP3: 1.200
• 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