N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide - ≥95% , CAS No.456-12-2

CAS: 456-12-2 Cat. No.: N193482 Molecular Weight: 297.35 EC Number: 110-079-4

GRADE & PURITY ≥95%

Synonyms

(2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide | BRD-A95848471-001-01-3 | N-(2-Hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide, (E)- | N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide | (+-)-Aegeline | HY-W042156 | EGELINE | 2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide | BRD-A95848471-001-01-3 | N-(2-Hydroxy-2(4-methoxyphenyl)ethyl)-3-phenyl-2-propenamide, (E)- | N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide | (+-)-Aegeline | HY-W042156 | EGELINE | 2

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504767895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767895
• Canonical Smiles: COC1=CC=C(C=C1)C(CNC(=O)C=CC2=CC=CC=C2)O
• IUPAC Name: (E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
• InChIKey: QRFDENJATPJOKG-KPKJPENVSA-N
• INCHI: 1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+
• Isomeric SMILES: COC1=CC=C(C=C1)C(CNC(=O)/C=C/C2=CC=CC=C2)O
• Molecular Weight: 297.35
• Reaxy-Rn: 2816969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2816969&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Secondary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Anisole - Phenol ether - Styrene - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Ether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound 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

Chemical and Physical Properties

• Specific Rotation[α]: 50° (C=0.01,CHCl3)
• Melt Point(°C): 180 °C
• Molecular Weight: 297.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 297.136 Da
• Monoisotopic Mass: 297.136 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 355.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1