Ethyl 4-(1H-benzo[d][1,2,3]triazol-1-yl)butanoate - ≥95% , CAS No.69218-48-0

CAS: 69218-48-0 Cat. No.: E1003188 Peso molecular: 233.27 PubChem CID: 14169317

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CCCN1C2=CC=CC=C2N=N1
• IUPAC Name: ethyl 4-(benzotriazol-1-yl)butanoate
• InChIKey: UKDHGXVRHFMFTO-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O2/c1-2-17-12(16)8-5-9-15-11-7-4-3-6-10(11)13-14-15/h3-4,6-7H,2,5,8-9H2,1H3
• Isómeros SMILES: CCOC(=O)CCCN1C2=CC=CC=C2N=N1
• PubChem CID: 14169317
• Peso molecular: 233.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Fatty acid esters Benzenoids Triazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Fatty acid ester - Benzenoid - Fatty acyl - Azole - Triazole - 1,2,3-triazole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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: 233.270 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 233.116 Da
• Monoisotopic Mass: 233.116 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 260.000
• 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