Phaclofen - Moligand™, ≥98% , Antagonist of GABA B receptor, CAS No.114012-12-3, Antagonist of GABA B receptor

CAS: 114012-12-3 Cat. No.: P349383 Formule: C₉H¹³ClNO₃P Poids moléculaire: 249.63 Numéro CE: 634-548-2 PubChem CID: 1641

GRADE & PURITY Moligand™, ≥98%

Synonyms

NCGC00261652-01 | P-[3-Amino-2-(4-chlorophenyl)propyl]-Phosphonic acid | NCGC00015781-04 | VSGNGLJPOGUDON-UHFFFAOYSA-N | SR-01000075640-3 | Phaclofen, solid | (+/-)-3-Amino-2-(4-chlorophenyl)-propylphosphomic acid | Lopac0_000967 | NCGC00015781-06 | Q7179

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Phaclofen is a selective antagonist of the GABA|B|receptor. Phaclofen is a phosphonic acid derivative of the GABA|B|agonist Baclofen , and is described to competitively antagonize responses to exogenously applied Baclofen.

Specifications

Synonymes

NCGC00261652-01 | P-[3-Amino-2-(4-chlorophenyl)propyl]-Phosphonic acid | NCGC00015781-04 | VSGNGLJPOGUDON-UHFFFAOYSA-N | SR-01000075640-3 | Phaclofen, solid | (+/-)-3-Amino-2-(4-chlorophenyl)-propylphosphomic acid | Lopac0_000967 | NCGC00015781-06 | Q7179

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of GABA B receptor

Pureté

≥98%

Propriétés du produit

• pKa: pKₐ: 1.87 (Predicted), pKₐ: 9.58 (Predicted)

Noms et identifiants

• Pubchem Sid: 528772905
• Sourires canoniques: C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl
• IUPAC Name: [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
• InChIKey: VSGNGLJPOGUDON-UHFFFAOYSA-N
• INCHI: 1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)
• Isomères SMILES: C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl
• WGK Allemagne: 3
• RTECS: SZ6507000
• PubChem CID: 1641
• Poids moléculaire: 249.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aralkylamines Aryl chlorides Organic phosphonic acids Organopnictogen compounds Organophosphorus compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Organophosphonic acid - Organophosphonic acid derivative - Organic nitrogen compound - Primary amine - Organophosphorus compound - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Primary aliphatic amine - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in 1N NaOH (100 mM), 0.1 M HCl (13.3 mg/ml), methanol (19.3 mg/ml), water, and DMSO.
• Indice de réfraction: n20D1.59 (Predicted)
• Point d'ébullition (°C): ~467.1° C at 760 mmHg (Predicted)
• Poids moléculaire: 249.630 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 249.032 Da
• Monoisotopic Mass: 249.032 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1