SB 243213 dihydrochloride - ≥99% , CAS No.200940-23-4

CAS: 200940-23-4 Cat. No.: S274927 Molecular Weight: 464.9 PubChem CID: 15981450

GRADE & PURITY ≥99%

Synonyms

NCGC00254229-01 | SCHEMBL7473195 | Tox21_300216 | 1H-Indole-1-carboxamide, 2,3-dihydro-5-methyl-N-(6-((2-methyl-3-pyridinyl)oxy)-3-pyridinyl)-6-(trifluoromethyl)-, hydrochloride (1:1) | 5-methyl-1-((2-((2-methyl-3-pyridyl)oxy)pyridyl)carbamoyl)-6-trifluor

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms

NCGC00254229-01 | SCHEMBL7473195 | Tox21_300216 | 1H-Indole-1-carboxamide, 2, 3-dihydro-5-methyl-N-(6-((2-methyl-3-pyridinyl)oxy)-3-pyridinyl)-6-(trifluoromethyl)-, hydrochloride (1:1) | 5-methyl-1-((2-((2-methyl-3-pyridyl)oxy)pyridyl)carbamoyl)-6-trifluor

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent, selective 5-HT 2C receptor antagonist (K i = 1 nM). Neurological agent. Active in vivo and in vitro .

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C.Cl
• IUPAC Name: 5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;hydrochloride
• InChIKey: OOOGUILTDUSZPA-UHFFFAOYSA-N
• INCHI: 1S/C22H19F3N4O2.ClH/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2;/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30);1H
• Isomeric SMILES: CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C.Cl
• PubChem CID: 15981450
• Molecular Weight: 464.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Diarylethers Methylpyridines Benzenoids Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Diaryl ether - Methylpyridine - Pyridine - Benzenoid - Heteroaromatic compound - Carbonic acid derivative - Urea - Ether - Azacycle - Organic oxide - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrochloride - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an 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: Soluble in DMSO to 50 mM and in ethanol to 100 mM
• Molecular Weight: 464.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 464.123 Da
• Monoisotopic Mass: 464.123 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 634.000
• 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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