(Z)-Entacapone - ≥95% , CAS No.145195-63-7

CAS: 145195-63-7 Cat. No.: Z1356859 Molecular Weight: 305.29 PubChem CID: 21864625

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
• IUPAC Name: (Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
• InChIKey: JRURYQJSLYLRLN-YHYXMXQVSA-N
• INCHI: 1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5-
• Isomeric SMILES: CCN(CC)C(=O)/C(=C\C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
• PubChem CID: 21864625
• Molecular Weight: 305.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids and derivatives
• Alternative Parents: Nitrophenols Nitrobenzenes Catechols Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic oxides Hydrocarbon derivatives Organic salts Carbonyl compounds Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxycinnamic acid or derivatives - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic zwitterion - Cyanide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
• 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: 305.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 305.101 Da
• Monoisotopic Mass: 305.101 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 500.000
• 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