4-{[2-(Thiophen-2-yl)ethyl]amino}benzoic acid - ≥95% , CAS No.61440-51-5

CAS: 61440-51-5 Cat. No.: T1016746 Molecular Weight: 247.31 EC Number: 978-923-1 PubChem CID: 13079685

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)CCNC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(2-thiophen-2-ylethylamino)benzoic acid
• InChIKey: YRQCINPHLQENIA-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2S/c15-13(16)10-3-5-11(6-4-10)14-8-7-12-2-1-9-17-12/h1-6,9,14H,7-8H2,(H,15,16)
• Isomeric SMILES: C1=CSC(=C1)CCNC2=CC=C(C=C2)C(=O)O
• PubChem CID: 13079685
• Molecular Weight: 247.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Thiophenes Heteroaromatic compounds Amino acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Secondary aliphatic/aromatic amine - Heteroaromatic compound - Thiophene - Amino acid - Amino acid or derivatives - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 247.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• 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: 252.000
• 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