LY 266097 hydrochloride - ≥99%(HPLC) , CAS No.172895-39-5

CAS: 172895-39-5 Cat. No.: L286624 Molecular Weight: 407.33 EC Number: 687-194-6 PubChem CID: 9953184

GRADE & PURITY ≥99%(HPLC)

Synonyms

XGA89539 | LY 266097 hydrochloride | LY266097, >=98% (HPLC), powder | AKOS024457968 | HY-103094 | W9Q5A842YM | 1-(2-chloro-3,4-dimethoxybenzyl)-6-methyl-1,2,3,4-tetrahydro-9h-pyrido[3,4-b]indole hydrochloride | 1-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2,3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

XGA89539 | LY 266097 hydrochloride | LY266097, >=98% (HPLC), powder | AKOS024457968 | HY-103094 | W9Q5A842YM | 1-(2-chloro-3, 4-dimethoxybenzyl)-6-methyl-1, 2, 3, 4-tetrahydro-9h-pyrido[3, 4-b]indole hydrochloride | 1-[(2-Chloro-3, 4-dimethoxyphenyl)methyl]-2, 3

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Selective 5-HT2Breceptor antagonist (pKi= 9.3). More than 100-fold selective over 5-HT2Aand 5-HT2C. Attenuates amphetamine-induced locomotion in the rat.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196468
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196468
• Canonical Smiles: CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=C(C(=C(C=C4)OC)OC)Cl.Cl
• IUPAC Name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• InChIKey: KPXKZZURYAXZQE-UHFFFAOYSA-N
• INCHI: 1S/C21H23ClN2O2.ClH/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22;/h4-7,10,17,23-24H,8-9,11H2,1-3H3;1H
• Isomeric SMILES: CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=C(C(=C(C=C4)OC)OC)Cl.Cl
• PubChem CID: 9953184
• Molecular Weight: 407.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines 3-alkylindoles Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Aralkylamines Chlorobenzenes Aryl chlorides Pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organochlorides Hydrochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - 3-alkylindole - Dimethoxybenzene - O-dimethoxybenzene - Indole - Indole or derivatives - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Halobenzene - Aralkylamine - Chlorobenzene - Aryl halide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Secondary aliphatic amine - Secondary amine - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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: 40.73, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 40.73, Max Conc. mM: 100
• Molecular Weight: 407.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 406.121 Da
• Monoisotopic Mass: 406.121 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 479.000
• 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: 2

XLogP3