PNU 282987 HCl - ≥99% , CAS No.123464-89-1

CAS: 123464-89-1 Cat. No.: P275099 Fórmula: C₁₄H₁₇ClN₂O.HCl Peso molecular: 301.22 PubChem CID: 11243536

GRADE & PURITY ≥99%

Synonyms

Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-, hydrochloride (1:1) | SY059863 | 810P1694K2 | BBL028494 | DTXSID801017103 | PNU-282,987 hydrate | LP00939 | Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-, monohydrochloride | N-[(3R)-1-aza

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

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

Specifications

Sinónimos

Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-, hydrochloride (1:1) | SY059863 | 810P1694K2 | BBL028494 | DTXSID801017103 | PNU-282,987 hydrate | LP00939 | Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-, monohydrochloride | N-[(3R)-1-aza

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

Selective α7nAChR agonist. Negligible activity at α1β1γδ and α3β4 receptors. High affinity for rat α7nACh receptors (K i = 26 nM). Functional antagonist at 5-HT 3 receptors (IC 50 = 4541 nM).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

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%

Nomes e identificadores

• Pubchem Sid: 528766675
• Sorrisos canónicos: C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)Cl.Cl
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide;hydrochloride
• InChIKey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N
• INCHI: 1S/C14H17ClN2O.ClH/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17;/h1-4,10,13H,5-9H2,(H,16,18);1H/t13-;/m0./s1
• SMILES isoméricas: C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl.Cl
• CAS alternativo: 128311-08-0；737727-12-7
• PubChem CID: 11243536
• Peso molecular: 301.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Quinuclidines Benzoyl derivatives Chlorobenzenes Piperidines Aryl chlorides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Quinuclidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic nitrogen compound - Hydrochloride - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

Alvos associados (humanos)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

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

CHRNA1 Tclin Acetylcholine receptor; alpha1/beta1/delta/gamma (501 Activities)

Discover Target: CHRNA1

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

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

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

Alvos associados (não humanos)

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water to 100 mM；≥ 61 mg/mL (202.52 mM) in DMSO;50 mg/mL in water
• Sensibilidade: Moisture sensitive
• Peso molecular: 301.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 300.08 Da
• Monoisotopic Mass: 300.08 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 307.000
• 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

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