Cinnamamide, Predominantly trans - ≥97%(predominantly trans) , CAS No.621-79-4

CAS: 621-79-4 Cat. No.: C101731 Summenformel: C₉H₉NO Molekulargewicht: 147.17 EG-Nummer: 210-707-8

GRADE & PURITY ≥97%(predominantly trans)

Synonyms

(2E)-3-phenylprop-2-enamide | MITOMYCIN IMPURITY A [EP IMPURITY] | (E)-3-phenylprop-2-enamide;Cinnamamide (Predominantly trans) | Cinnamamide, predominantly trans | U-2422 | AS-0058 | CINNAMAMIDE | 3-Phenyl-2-propenamide | AI3-03764 | CINNANAMIDE | trans-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

(2E)-3-phenylprop-2-enamide | MITOMYCIN IMPURITY A [EP IMPURITY] | (E)-3-phenylprop-2-enamide;Cinnamamide (Predominantly trans) | Cinnamamide, predominantly trans | U-2422 | AS-0058 | CINNAMAMIDE | 3-Phenyl-2-propenamide | AI3-03764 | CINNANAMIDE | trans-

Spezifikationen & Reinheit

≥97%(predominantly trans)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%(predominantly trans)

Namen und Kennungen

Pubchem Sid

488195195

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195195

Kanonisches Lächeln

C1=CC=C(C=C1)C=CC(=O)N

IUPAC Name

(E)-3-phenylprop-2-enamide

InChIKey

APEJMQOBVMLION-VOTSOKGWSA-N

INCHI

1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+

Isomere SMILES

C1=CC=C(C=C1)/C=C/C(=O)N

WGK Deutschland

3

RTECS

GD6853000

Alternative CAS-Nummer

22031-64-7

Molekulargewicht

147.17

Reaxy-Rn

8198107

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8198107&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Styrenes Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Styrene - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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: cinnamamide

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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 148-150°C
• Molekulargewicht: 147.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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