GR 203040 - ≥98%(HPLC) , CAS No.168398-02-5

CAS: 168398-02-5 Cat. No.: G287642 分子式: C₂₀H₂₄N₆O•2HCl 分子量: 437.37 PubChem CID: 127943

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL8529468 | (2-Methoxy-5-tetrazol-1-ylbenzyl)(2-phenylpiperidin-3-yl)amine | UYDCUPIPQXAELR-OINVMNEBSA-N | AKOS030566080 | BG166435 | 168398-02-5 (HCl) | GR-203040 hydrochloride | DTXSID60937484 | 3-Piperidinamine, N-((2-methoxy-5-(1H-tetrazol-1-yl)p

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

SCHEMBL8529468 | (2-Methoxy-5-tetrazol-1-ylbenzyl)(2-phenylpiperidin-3-yl)amine | UYDCUPIPQXAELR-OINVMNEBSA-N | AKOS030566080 | BG166435 | 168398-02-5 (HCl) | GR-203040 hydrochloride | DTXSID60937484 | 3-Piperidinamine, N-((2-methoxy-5-(1H-tetrazol-1-yl)p

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Potent and selective NK1receptor antagonist. Potently inhibits substance P binding to NK1receptors (pKi = 10.1 to 10.5). Displays antiemetic activityin vivo.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

ANTAGONIST

純度

≥98%(HPLC)

名前と識別子

カノニカル・スマイル

COC1=C(C=C(C=C1)N2C=NN=N2)CNC3CCCNC3C4=CC=CC=C4.Cl.Cl

IUPAC Name

(2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

InChIKey

UYDCUPIPQXAELR-OINVMNEBSA-N

INCHI

1S/C20H24N6O.2ClH/c1-27-19-10-9-17(26-14-23-24-25-26)12-16(19)13-22-18-8-5-11-21-20(18)15-6-3-2-4-7-15;;/h2-4,6-7,9-10,12,14,18,20-22H,5,8,11,13H2,1H3;2*1H/t18-,20-;;/m0../s1

異性体SMILES

COC1=C(C=C(C=C1)N2C=NN=N2)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4.Cl.Cl

WGKドイツ

3

PubChem CID

127943

分子量

437.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenyltetrazoles and derivatives Methoxyanilines Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Benzylamines Alkyl aryl ethers Aminopiperidines Aralkylamines Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenyltetrazole - Methoxyaniline - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - 3-aminopiperidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tetrazole - Azole - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Organopnictogen compound - Organonitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: 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

関連ターゲット（人間）

TACR1 Tclin Substance-P receptor (2 Activities)

Discover Target: TACR1

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

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:water, Max Conc. mg/mL: 8.75, Max Conc. mM: 20; Solvent:DMSO, Max Conc. mg/mL: 8.75, Max Conc. mM: 20
• 分子量: 437.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 436.155 Da
• Monoisotopic Mass: 436.155 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

XLogP3

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 168398-02-5, the molecular formula is C??H??N?O??HCl, and the molecular weight is 437.37 g/mol. InChIKey UYDCUPIPQXAELR-OINVMNEBSA-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.