Eclazolast , CAS No.80263-73-6

CAS: 80263-73-6 Cat. No.: E1049729 分子式: C₁₂H₁₂ClNO₄ 分子量: 269.680

Storage

Room temperature

Specifications

保管条件

Room temperature

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: CCOCCOC(=O)C1=NC2=C(O1)C=CC(=C2)Cl
• IUPAC Name: 2-ethoxyethyl 5-chloro-1,3-benzoxazole-2-carboxylate
• InChIKey: HNJUBRBHULQQFX-UHFFFAOYSA-N
• INCHI: 1S/C12H12ClNO4/c1-2-16-5-6-17-12(15)11-14-9-7-8(13)3-4-10(9)18-11/h3-4,7H,2,5-6H2,1H3
• 分子量: 269.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Aryl chlorides Oxazoles Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, 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

化学的性質と物理的性質

• 分子量: 269.680 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 269.045 Da
• Monoisotopic Mass: 269.045 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 289.000
• 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