3-((4-Methoxyphenyl)amino)benzoic acid , CAS No.852927-06-1

CAS: 852927-06-1 Cat. No.: M669141 Molecular Weight: 243.26 PubChem CID: 11425050

Synonyms

3-((4-METHOXYPHENYL)AMINO)BENZOIC ACID | 3-[(4-methoxyphenyl)amino]benzoic Acid | 3-(4-methoxyanilino)benzoic acid | 3-[N-(4-methoxyphenyl)amino]benzoic acid | BDBM50337287 | MFCD22084060 | AKOS022843316 | AS-38935 | FT-0761801 | 3-((4-METHOXYPHENYL)AMINO

Storage

Room temperature

Specifications

Synonyms

3-((4-METHOXYPHENYL)AMINO)BENZOIC ACID | 3-[(4-methoxyphenyl)amino]benzoic Acid | 3-(4-methoxyanilino)benzoic acid | 3-[N-(4-methoxyphenyl)amino]benzoic acid | BDBM50337287 | MFCD22084060 | AKOS022843316 | AS-38935 | FT-0761801 | 3-((4-METHOXYPHENYL)AMINO

Storage

Room temperature

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-(4-methoxyanilino)benzoic acid
• InChIKey: RAYGAWWVJQZVJA-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO3/c1-18-13-7-5-11(6-8-13)15-12-4-2-3-10(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
• Isomeric SMILES: COC1=CC=C(C=C1)NC2=CC=CC(=C2)C(=O)O
• PubChem CID: 11425050
• Molecular Weight: 243.26

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: Methoxyanilines Benzoic acids Aminophenyl ethers Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Primary aromatic amines Amino acids Secondary amines Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Primary aromatic amine - Amino acid or derivatives - Amino acid - Secondary amine - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic 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

Associated Targets(Human)

AKR1C3 Tchem Aldo-keto reductase family 1 member C3 (3 Activities)

Discover Target: AKR1C3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AKR1C3 Tchem Aldo-keto-reductase family 1 member C3 (1414 Activities)

Discover Target: AKR1C3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 243.260 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.09 Da
• Monoisotopic Mass: 243.09 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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