GRADE & PURITY ≥96%

Synonyms

5-Methoxy-N,N-dimethyl-1-(phenylsulfonyl)-1H-indole-3-ethanamine oxalate | 2-(5-methoxy-1-(phenylsulfonyl)-1H-indol-3-yl)-N,N-dimethylethanamine oxalate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

5-Methoxy-N, N-dimethyl-1-(phenylsulfonyl)-1H-indole-3-ethanamine oxalate | 2-(5-methoxy-1-(phenylsulfonyl)-1H-indol-3-yl)-N, N-dimethylethanamine oxalate

Especificaciones y pureza

≥96%

Mecanismos bioquímicos y fisiológicos

High affinity 5-HT6antagonist (Ki= 2.1 nM). Potentiates the hypolocomotor actions of (-)-nicotine in mice.

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.

Tipo de acción

ANTAGONIST

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488195882
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195882
• Sonrisas canónicas: CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;oxalic acid
• InChIKey: BLSWAEGCRSFTJG-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O3S.C2H2O4/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-10,13-14H,11-12H2,1-3H3;(H,3,4)(H,5,6)
• Isómeros SMILES: CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O
• Peso molecular: 448.5
• Reaxy-Rn: 8662019
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8662019&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Benzenesulfonamides Benzenesulfonyl compounds Anisoles Alkyl aryl ethers Aralkylamines Substituted pyrroles Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Trialkylamines Carboxylic acids Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Tryptamine - Benzenesulfonamide - 3-alkylindole - Benzenesulfonyl group - Indole - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Amine - Organic oxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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: Solvent:DMSO, Max Conc. mg/mL: 22.42, Max Conc. mM: 50
• Peso molecular: 448.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 448.13 Da
• Monoisotopic Mass: 448.13 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 597.000
• 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: 2

XLogP3