ácido 4-[(4-metoxibenciliden)amino]cinámico - ≥98% , CAS No.25959-50-6

CAS: 25959-50-6 Cat. No.: M158328 Peso molecular: 281.31 Número EC: 654-552-8

GRADE & PURITY ≥98%

Synonyms

4-(p-Anisalamino)cinnamic Acid | 4-[(4-Methoxybenzylidene)amino]cinnamic Acid | MFCD00021777 | (E)-3-(4-((E)-4-methoxybenzylideneamino)phenyl)acrylic acid | 4-(4'-methoxybenzylidene)aminocinnamic acid | T72181 | M0588 | 2-Propenoic acid, 3-[4-[[(4-methoxy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-(p-Anisalamino)cinnamic Acid | 4-[(4-Methoxybenzylidene)amino]cinnamic Acid | MFCD00021777 | (E)-3-(4-((E)-4-methoxybenzylideneamino)phenyl)acrylic acid | 4-(4'-methoxybenzylidene)aminocinnamic acid | T72181 | M0588 | 2-Propenoic acid, 3-[4-[[(4-methoxy

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488191832
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191832
• Sonrisas canónicas: COC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)O
• IUPAC Name: (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid
• InChIKey: UIELBEHBZKVMEI-XOCFQZNGSA-N
• INCHI: 1S/C17H15NO3/c1-21-16-9-4-14(5-10-16)12-18-15-7-2-13(3-8-15)6-11-17(19)20/h2-12H,1H3,(H,19,20)/b11-6+,18-12?
• Isómeros SMILES: COC1=CC=C(C=C1)C=NC2=CC=C(C=C2)/C=C/C(=O)O
• Peso molecular: 281.31
• Reaxy-Rn: 3143438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3143438&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Shiff bases Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Shiff base - Aldimine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organic oxygen compound - Imine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

• Punto de fusión (°C): 198 °C
• Peso molecular: 281.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 281.105 Da
• Monoisotopic Mass: 281.105 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1