SB 242084 dihydrochloride - ≥99%(HPLC) , CAS No.1049747-87-6

CAS: 1049747-87-6 Cat. No.: S287382 Molecular Weight: 467.78 PubChem CID: 16219981

GRADE & PURITY ≥99%(HPLC)

Synonyms

6-Chloro-2,3-dihydro-5-methyl-N-[6- [(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-1H-indole -1-carboxyamide dihydrochloride | 6-Chloro-2,3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-1H-indole-1-carboxyamide dihydrochloride hydrate | 6-Chlor

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-Chloro-2, 3-dihydro-5-methyl-N-[6- [(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-1H-indole -1-carboxyamide dihydrochloride | 6-Chloro-2, 3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-1H-indole-1-carboxyamide dihydrochloride hydrate | 6-Chlor

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

5-HT2Creceptor antagonist that displays 158- and 100-fold selectivity over 5-HT2Aand 5-HT2Breceptors respectively. Also displays selectivity over a range of other 5-HT, dopamine and adrenergic receptors. Brain penetrant; exerts anxiolytic-like activity.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 504768411
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768411
• Canonical Smiles: CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C.Cl.Cl
• IUPAC Name: 6-chloro-5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide;dihydrochloride
• InChIKey: GCMNSEILNIPNSX-UHFFFAOYSA-N
• INCHI: 1S/C21H19ClN4O2.2ClH/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2;;/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27);2*1H
• Isomeric SMILES: CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C.Cl.Cl
• PubChem CID: 16219981
• Molecular Weight: 467.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Indoles and derivatives Methylpyridines Benzenoids Aryl chlorides Heteroaromatic compounds Isoureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Indole or derivatives - Methylpyridine - Benzenoid - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Isourea - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 23.39, Max Conc. mM: 50
• Sensitivity: Moisture sensitive
• Molecular Weight: 467.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 466.073 Da
• Monoisotopic Mass: 466.073 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 550.000
• 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: 3

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