GRADE & PURITY ≥95%

Synonyms

SY104100 | 5-hydroxymethyl-isoxazole-3-carboxylic acid ethyl ester | 5-hydroxymethylisoxazole-3-carboxylic acid ethyl ester | A805147 | SCHEMBL345384 | 3-Isoxazolecarboxylic acid, 5-(hydroxymethyl)-, ethyl ester | BCP32313 | FT-0658985 | 5-(Hydroxymethyl)

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

SY104100 | 5-hydroxymethyl-isoxazole-3-carboxylic acid ethyl ester | 5-hydroxymethylisoxazole-3-carboxylic acid ethyl ester | A805147 | SCHEMBL345384 | 3-Isoxazolecarboxylic acid, 5-(hydroxymethyl)-, ethyl ester | BCP32313 | FT-0658985 | 5-(Hydroxymethyl)

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504764781
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764781
• Sonrisas canónicas: CCOC(=O)C1=NOC(=C1)CO
• IUPAC Name: ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
• InChIKey: ZWVVVEYXDQMHGQ-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3,9H,2,4H2,1H3
• Isómeros SMILES: CCOC(=O)C1=NOC(=C1)CO
• Peso molecular: 171.15
• Reaxy-Rn: 5808676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5808676&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: Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Isoxazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Alcohol - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 171.150 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 171.053 Da
• Monoisotopic Mass: 171.053 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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