SR 140333 - ≥97%(HPLC) , CAS No.153050-21-6

CAS: 153050-21-6 Cat. No.: S287620 Formule: C₃₇H₄₅Cl₃N₂O₂ Poids moléculaire: 656.12 PubChem CID: 108166

GRADE & PURITY ≥97%(HPLC)

Synonyms

SR 140333 | 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride | SR-140333A | 1-(2-(3-(3,4-Dichlorophenyl)-1-(3-isopropoxyphenylacetyl)piperidin-3-yl)ethyl)-4-ph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

SR 140333 | 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride | SR-140333A | 1-(2-(3-(3,4-Dichlorophenyl)-1-(3-isopropoxyphenylacetyl)piperidin-3-yl)ethyl)-4-ph

Spécifications et pureté

≥97%(HPLC)

Mécanismes biochimiques et physiologiques

Potent NK1receptor antagonist (Ki= 0.74 nM. IC50= 1.6 nM). Inhibitssubstance P-invoked calcium mobilization and outward current (IC50= 1.3 nM); blocks NK1-mediated nitric oxide-dependent vasodilationin vivo.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%(HPLC)

Noms et identifiants

• Sourires canoniques: CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.[Cl-]
• IUPAC Name: 1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride
• InChIKey: NQHFSECYQAQZBN-LSYPWIJNSA-M
• INCHI: 1S/C37H45Cl2N2O2.ClH/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1H/q+1;/p-1/t36?,37-,41?;/m1./s1
• Isomères SMILES: CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.[Cl-]
• PubChem CID: 108166
• Poids moléculaire: 656.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylacetamides N-acylpiperidines Quinuclidines Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Aralkylamines Aryl chlorides Tetraalkylammonium salts Tertiary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic chloride salts Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Phenylacetamide - N-acyl-piperidine - 1,2-dichlorobenzene - Phenoxy compound - Phenol ether - Quinuclidine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aralkylamine - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Amine - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organopnictogen compound - Organic salt - Organic oxide - Organic chloride salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Cibles associées (humaines)

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 65.61, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 65.61, Max Conc. mM: 100
• Poids moléculaire: 656.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 654.255 Da
• Monoisotopic Mass: 654.255 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 913.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 153050-21-6, the molecular formula is C??H??Cl?N?O?, and the molecular weight is 656.12 g/mol. InChIKey NQHFSECYQAQZBN-LSYPWIJNSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.