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

CAS: 39491-78-6 Cat. No.: P985326 Formula: C₁₂H₁₂N₂O₂ Molecular Weight: 216.24 PubChem CID: 10632495

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

Canonical Smiles

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-

Isomeric SMILES

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

PubChem CID

10632495

Molecular Weight

216.24

Taxonomic Classification

Taxonomy Tree

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

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

Chemical and Physical Properties

• Molecular Weight: 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