Phenamacril - ≥99% , CAS No.39491-78-6

CAS: 39491-78-6 Cat. No.: P985326 Formule: C₁₂H₁₂N₂O₂ Poids moléculaire: 216.24 PubChem CID: 10632495

QUALITÉ & PURETÉ ≥99%

Storage

Room temperature

Spécifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate

InChIKey

YKRQBWKLHCEKQH-KHPPLWFESA-N

INCHI

1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-

Isomères SMILES

CCOC(=O)/C(=C(/C1=CC=CC=C1)\N)/C#N

PubChem CID

10632495

Poids moléculaire

216.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Fatty acid esters Benzene and substituted derivatives Vinylogous amides Enoate esters Amino acids and derivatives Nitriles Monocarboxylic acids and derivatives Enamines Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Organic oxygen compound - Primary amine - Amine - Cyanide - Carbonyl group - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

Propriétés chimiques et physiques

• Poids moléculaire: 216.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 216.09 Da
• Monoisotopic Mass: 216.09 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 332.000
• 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