Vofopitant dihydrochloride - ≥99% , CAS No.168266-51-1

CAS: 168266-51-1 Cat. No.: V650320 Formula: C₂₁H₂₅Cl₂F₃N₆O Peso molecolare: 505.36 Numero EC: 800-326-0 PubChem CID: 6918330

GRADE & PURITY ≥99%

Synonyms

(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine dihydrochloride | HY-12143 | [2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)benzyl]-([2S,3S]-2-phenylpiperidin-3yl)amine dihydrochloride | VOFOPITANT DIHYDRO

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

Vofopitant dihydrochloride (GR 205171A) is a potent, selective and orally available tachykinin neurokinin 1(NK1) receptor antagonist, inhibits [ 3 H]SP binding to the NK1 receptor with pK i values of 9.5 and 10.6 in rat and human membranes respectively, acts as a potential broad-spectrum anti-emetic agent

Form:Solid

IC50& Target:pKi: 9.5 (NK1, rat), 10.6 (NK1, human)

Specifications

Sinonimi

(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine dihydrochloride | HY-12143 | [2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)benzyl]-([2S,3S]-2-phenylpiperidin-3yl)amine dihydrochloride | VOFOPITANT DIHYDRO

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

Vofopitant dihydrochloride (GR 205171A) is a potent, selective and orally available tachykinin neurokinin 1(NK1) receptor antagonist, inhibits [ 3 H]SP binding to the NK1 receptor with pK i values of 9.5 and 10.6 in rat and human membranes respectively,

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

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

InChIKey

YVNRXILPJNISEM-FFUVTKDNSA-N

INCHI

1S/C21H23F3N6O.2ClH/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1

Isomeri SMILES

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

CAS alternativo

168266-51-1

PubChem CID

6918330

Termini MeSH

GR205171A;substance P (6-11), Tyr(6)-D-Phe(7)-D-His(9)-;Tyr(6)-D-Phe(7)-D-His(9)-substance P (6-11)

Peso molecolare

505.36

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: Phenyltetrazoles and derivatives Methoxyanilines Phenylmethylamines Phenoxy compounds Anisoles Methoxybenzenes Benzylamines Alkyl aryl ethers Aminopiperidines Aralkylamines Heteroaromatic compounds Azacyclic compounds Dialkylamines Hydrochlorides Alkyl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenyltetrazole - Methoxyaniline - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Methoxybenzene - Phenylmethylamine - Alkyl aryl ether - 3-aminopiperidine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tetrazole - Azole - Heteroaromatic compound - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Alkyl halide - Hydrochloride - Aromatic heteromonocyclic compound
• Descrizione: 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

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: H2O : 33.33 mg/mL (65.95 mM; Need ultrasonic) DMSO : 33.33 mg/mL (65.95 mM; Need ultrasonic)
• Peso molecolare: 505.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 504.142 Da
• Monoisotopic Mass: 504.142 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 562.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 168266-51-1, the molecular formula is C21H25Cl2F3N6O, and the molecular weight is 505.36 g/mol. InChIKey YVNRXILPJNISEM-FFUVTKDNSA-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.