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

CAS: 621-79-4 Cat. No.: C101731 Formule: C₉H₉NO Poids moléculaire: 147.17 Numéro CE: 210-707-8

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

(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-

Spécifications et pureté

≥97%(predominantly trans)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%(predominantly trans)

Noms et identifiants

Pubchem Sid

488195195

Pubchem Sid Url

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

Sourires canoniques

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+

Isomères SMILES

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

WGK Allemagne

3

RTECS

GD6853000

CAS alternatif

22031-64-7

Poids moléculaire

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
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• 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: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 148-150°C
• Poids moléculaire: 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