Eltenac - ≥98% , CAS No.72895-88-6

CAS: 72895-88-6 Cat. No.: E694032 分子式: C₁₁¹³CH₆D₃Cl₂NO₂S 分子量: 302.18 EC番号: 688-480-3 PubChem CID: 51717

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C(=C1)Cl)NC2=CSC=C2CC(=O)O)Cl
• IUPAC Name: 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetic acid
• InChIKey: AELILMBZWCGOSB-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)
• 異性体SMILES: C1=CC(=C(C(=C1)Cl)NC2=CSC=C2CC(=O)O)Cl
• PubChem CID: 51717
• 分子量: 302.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aniline and substituted anilines Aryl chlorides Aminothiophenes Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - 1,3-dichlorobenzene - Aminothiophene - Aryl chloride - Aryl halide - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 302.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 300.973 Da
• Monoisotopic Mass: 300.973 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 296.000
• 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