Roxindole hydrochloride - ≥98%(HPLC) , CAS No.108050-82-4

CAS: 108050-82-4 Cat. No.: R287508 Molecular Weight: 382.93 PubChem CID: 9886286

GRADE & PURITY ≥98%(HPLC)

Synonyms

UNII-NS63HO5457 | DTXSID1042605 | Roxindole hydrochloride [MI] | Emd 49980 | 3-(4-(4-Phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)-1H-indol-5-ol hydrochloride | 3-[4-(3,6-DIHYDRO-4-PHENYL-1(2H)-PYRIDINYL)BUTYL]-1H-INDOL-5-OL HYDROCHLORIDE | NS63HO5457 | 3-(4-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-NS63HO5457 | DTXSID1042605 | Roxindole hydrochloride [MI] | Emd 49980 | 3-(4-(4-Phenyl-5, 6-dihydropyridin-1(2H)-yl)butyl)-1H-indol-5-ol hydrochloride | 3-[4-(3, 6-DIHYDRO-4-PHENYL-1(2H)-PYRIDINYL)BUTYL]-1H-INDOL-5-OL HYDROCHLORIDE | NS63HO5457 | 3-(4-

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Dopamine D2autoreceptor agonist, with affinity for D3, D4and 5-HT1receptors (pKivalues are 8.55, 8.93, 8.23, 9.42, 6.00 and 7.05 for human D2, D3, D4, 5-HT1A, 5-HT1Band 5-HT1Dreceptors). Inhibits 5-HT uptake and is antidepressantin vivo.

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

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O.Cl
• IUPAC Name: 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol;hydrochloride
• InChIKey: ZCEPVNSWLLJECX-UHFFFAOYSA-N
• INCHI: 1S/C23H26N2O.ClH/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H
• Isomeric SMILES: C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O.Cl
• PubChem CID: 9886286
• Molecular Weight: 382.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: 3-alkylindoles Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Hydropyridines Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Organooxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - 3-alkylindole - Indole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
• 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: 19.15, Max Conc. mM: 50 with gentle warming
• Molecular Weight: 382.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 382.181 Da
• Monoisotopic Mass: 382.181 Da
• Topological Polar Surface Area: 39.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 471.000
• 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

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