4-{[(5-Methyl-2-thienyl)methyl]amino}benzoic acid , CAS No.805994-90-5

CAS: 805994-90-5 Cat. No.: M1352986 Peso molecular: 247.31

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(S1)CNC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[(5-methylthiophen-2-yl)methylamino]benzoic acid
• InChIKey: OSBRIKZHHXMJMT-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2S/c1-9-2-7-12(17-9)8-14-11-5-3-10(4-6-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
• Peso molecular: 247.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines 2,5-disubstituted thiophenes Heteroaromatic compounds Amino acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - 2,5-disubstituted thiophene - Aralkylamine - Thiophene - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 247.310 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 247.067 Da
• Monoisotopic Mass: 247.067 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 264.000
• 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