Progabide - ≥98% , CAS No.62666-20-0

CAS: 62666-20-0 Cat. No.: P347299 Peso molecular: 334.77 PubChem CID: 44115

GRADE & PURITY ≥98%

Synonyms

4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanamide | CHEBI:135422 | Progabide, (Z)- | 4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]butanamide;Progabide | Progabidum | SCHEMBL3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Progabide is an analog and prodrug of gamma-aminobutyric acid. It has potential uses in the treatment of epilepsy. It has agonistic activity for both the GABAA and GABAB receptors.

Specifications

Sinónimos

4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxocyclohexa-2, 4-dien-1-ylidene)methyl]amino]butanamide | CHEBI:135422 | Progabide, (Z)- | 4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxo-cyclohexa-2, 4-dien-1-ylidene)methyl]amino]butanamide;Progabide | Progabidum | SCHEMBL3

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

• pKa: pKa: 10.33 (Predicted)
• Datos Ki: GABA-A receptor; anion channel: Ki= 14 μM (rat); GABA-A receptor; anion channel: Ki= 40 μM (human)

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=NCCCC(=O)N)C2=C(C=CC(=C2)F)O)Cl
• IUPAC Name: 4-[[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methylidene]amino]butanamide
• InChIKey: IBALRBWGSVJPAP-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)
• Isómeros SMILES: C1=CC(=CC=C1C(=NCCCC(=O)N)C2=C(C=CC(=C2)F)O)Cl
• PubChem CID: 44115
• Peso molecular: 334.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Gamma amino acids and derivatives P-fluorophenols 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Fatty amides Secondary ketimines Azomethines Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Gamma amino acid or derivatives - 4-fluorophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Fluorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl fluoride - Aryl halide - Fatty acyl - Fatty amide - Azomethine - Secondary ketimine - Carboxamide group - Ketimine - Primary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Imine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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

• Solubilidad: Soluble in chloroform, DMSO, and methanol.
• Índice de refracción: n20D1.61 (Predicted)
• Punto de ebullición (°C): ~558.1° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 135-137° C
• Peso molecular: 334.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 334.088 Da
• Monoisotopic Mass: 334.088 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1