Eplivanserin mixture , CAS No.130579-75-8

CAS: 130579-75-8 Cat. No.: E1317466 Fórmula: C₁₉H₂₁FN₂O₂ Peso molecular: 328.39 Número EC: 663-560-0 PubChem CID: 135456190

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CN(C)CCON=C(C=CC1=CC=C(C=C1)O)C2=CC=CC=C2F
• IUPAC Name: 4-[(E,3Z)-3-[2-(dimethylamino)ethoxyimino]-3-(2-fluorophenyl)prop-1-enyl]phenol
• InChIKey: VAIOZOCLKVMIMN-PRJWTAEASA-N
• INCHI: 1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-
• Isómeros SMILES: CN(C)CCO/N=C(/C=C/C1=CC=C(C=C1)O)\C2=CC=CC=C2F
• PubChem CID: 135456190
• Peso molecular: 328.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids
      • Subclass Cinnamylphenols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Cinnamylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamylphenols
• Alternative Parents: Styrenes Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Trialkylamines Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamylphenol - Styrene - Fluorobenzene - Halobenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 328.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 328.159 Da
• Monoisotopic Mass: 328.159 Da
• Topological Polar Surface Area: 45.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1