2-[[3-(3,4-Dimethoxyphenyl)acryloyl]amino]benzoic acid - ≥98% , CAS No.53902-17-3

CAS: 53902-17-3 Cat. No.: D1040675 Peso molecular: 327.34 PubChem CID: 5282230

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC
• IUPAC Name: 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid
• InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
• INCHI: 1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
• Isómeros SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC
• PubChem CID: 5282230
• Peso molecular: 327.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-cinnamoylanthranilic acids
• Alternative Parents: Acylaminobenzoic acid and derivatives Dimethoxybenzenes Anilides Benzoic acids Styrenes Phenoxy compounds N-arylamides Anisoles Benzoyl derivatives Alkyl aryl ethers Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-cinnamoylanthranilic acid - Acylaminobenzoic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Benzoic acid or derivatives - Benzoic acid - Anilide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Benzoyl - Styrene - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-cinnamoylanthranilic acids. These are aromatic compounds containing a cinnamic acid conjugated to an anthranilic acid.
• External Descriptors: dimethoxybenzene - cinnamamides - amidobenzoic acid

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

• Punto de fusión (°C): 166-168
• Peso molecular: 327.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 327.111 Da
• Monoisotopic Mass: 327.111 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 464.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1