2-[(Thien-3-ylcarbonyl)amino]benzoic acid - ≥95% , CAS No.878465-86-2

CAS: 878465-86-2 Cat. No.: T1298361 Peso molecular: 247.27

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CSC=C2
• IUPAC Name: 2-(thiophene-3-carbonylamino)benzoic acid
• InChIKey: JVNPVDJFOUFLKM-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO3S/c14-11(8-5-6-17-7-8)13-10-4-2-1-3-9(10)12(15)16/h1-7H,(H,13,14)(H,15,16)
• Peso molecular: 247.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzoic acids Thiophene carboxamides Benzoyl derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 247.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 247.03 Da
• Monoisotopic Mass: 247.03 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308.000
• 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