SM21 maleate - ≥99% , CAS No.155059-42-0

CAS: 155059-42-0 Cat. No.: S276279 Peso molecular: 453.92 Número EC: 633-856-4

GRADE & PURITY ≥99%

Synonyms

J-009168 | (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate | Butanoic acid, 2-(4-chlorophenoxy)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester | SCHEMBL6257716 | AKOS024458632 | (+/-)-TROPANYL 2-(4-CHLO

Storage

Room temperature

Shipped In

Normal

Descripción general

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Sinónimos

J-009168 | (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate | Butanoic acid, 2-(4-chlorophenoxy)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester | SCHEMBL6257716 | AKOS024458632 | (+/-)-TROPANYL 2-(4-CHLO

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Potent, selective σ 2 receptor antagonist. Increases acetylcholine at central muscarinic synapses. Shows potent analgesic and nootropic effects in vivo.

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nota

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.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CCC(C(=O)OC1CC2CCC(C1)N2C)OC3=CC=C(C=C3)Cl.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
• InChIKey: BHXGTFUQDGMXHA-BTJKTKAUSA-N
• INCHI: 1S/C18H24ClNO3.C4H4O4/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2;5-3(6)1-2-4(7)8/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isómeros SMILES: CCC(C(=O)OC1CC2CCC(C1)N2C)OC3=CC=C(C=C3)Cl.C(=C\C(=O)O)\C(=O)O
• Peso molecular: 453.92
• Reaxy-Rn: 30468881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30468881&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Tropane alkaloids Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Fatty acid esters Unsaturated fatty acids Piperidines Aryl chlorides N-alkylpyrrolidines Dicarboxylic acids and derivatives Trialkylamines Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Carboxylic acids Organochlorides Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenoxyacetate - Tropane alkaloid - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fatty acid ester - Chlorobenzene - Aryl chloride - Dicarboxylic acid or derivatives - Aryl halide - Piperidine - Fatty acyl - Fatty acid - N-alkylpyrrolidine - Unsaturated fatty acid - Pyrrolidine - Tertiary aliphatic amine - Carboxylic acid ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organoheterocyclic compound - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water to 25 mM
• Peso molecular: 453.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 453.155 Da
• Monoisotopic Mass: 453.155 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 516.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3