TCS 46b - ≥98%以上(HPLC) , CAS No.302799-86-6

CAS: 302799-86-6 Cat. No.: T286863 分子式: C₂₂H₂₃N₃O 分子量: 345.44 PubChem CID: 9863010

GRADE & PURITY ≥98%(HPLC)

Synonyms

HY-107707 | AKOS024457292 | 5-(3-(4-benzylpiperidin-1-yl)prop-1-ynyl)-1H-benzo[d]imidazol-2(3H)-one | BDBM50091637 | J-017852 | TCS 46B | NCGC00378727-01 | 5-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-1,3-dihydro-benzoimidazol-2-one | DTXSID30432052 | SCHE

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

Specifications

同義語

HY-107707 | AKOS024457292 | 5-(3-(4-benzylpiperidin-1-yl)prop-1-ynyl)-1H-benzo[d]imidazol-2(3H)-one | BDBM50091637 | J-017852 | TCS 46B | NCGC00378727-01 | 5-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-1,3-dihydro-benzoimidazol-2-one | DTXSID30432052 | SCHE

仕様と純度

≥98%以上(HPLC)

生化学的・生理学的メカニズム

経口活性でサブタイプ選択的なGluN1A/GluN2B（正式にはNR1A/NR2B）NMDA受容体拮抗薬（IC50値はGluN1A/2B（NR1A/2B）、GluN1A/2B（NR1A/2B）、GluN1A/2C（NR1A/2C）受容体サブタイプに対してそれぞれ5.3、35000、>100000 nM）。を増強する。

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 504765003
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504765003
• カノニカル・スマイル: C1CN(CCC1CC2=CC=CC=C2)CC#CC3=CC4=C(C=C3)NC(=O)N4
• IUPAC Name: 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
• InChIKey: JJEXWPHPFZLTCU-UHFFFAOYSA-N
• INCHI: 1S/C22H23N3O/c26-22-23-20-9-8-18(16-21(20)24-22)7-4-12-25-13-10-19(11-14-25)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,19H,10-15H2,(H2,23,24,26)
• 異性体SMILES: C1CN(CCC1CC2=CC=CC=C2)CC#CC3=CC4=C(C=C3)NC(=O)N4
• PubChem CID: 9863010
• 分子量: 345.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Benzimidazoles Aralkylamines Benzene and substituted derivatives Imidazoles Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-benzylpiperidine - Benzimidazole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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

関連ターゲット（人間）

GRIN1 Tclin Glutamate receptor ionotropic, NMDA 1 (1 Activities)

Discover Target: GRIN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

Discover Target: GRIN1

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

GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2B (726 Activities)

Discover Target: GRIN1

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

関連ターゲット（非人間）

Rattus norvegicus (775804 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 34.54, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 34.54, Max Conc. mM: 100
• 分子量: 345.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 345.184 Da
• Monoisotopic Mass: 345.184 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 548.000
• 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: 1

よくある質問

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

This product is supplied at ≥98% 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 302799-86-6, the molecular formula is C22H23N3O, and the molecular weight is 345.44 g/mol. InChIKey JJEXWPHPFZLTCU-UHFFFAOYSA-N.

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.