Donitriptan monohydrochloride - ≥98%(HPLC) , CAS No.170911-68-9

CAS: 170911-68-9 Cat. No.: D135564 Fórmula: C₂₃H₂₅N₅O₂ · HCl Peso molecular: 439.94 Número CE: 687-148-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

Donitriptan HCl | 1-[[[3-(2-Aminoethyl)-1H-indol-5-yl]oxy]acetyl]-4-(4-cyanophenyl)-piperazine hydrochloride | J-010666 | XTD13T14MR | 4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile hydrochloride | Donitriptan hydrochlorid

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

A membrane permeable SR-1B/SR-1D agonist

Specifications

Sinónimos

Donitriptan HCl | 1-[[[3-(2-Aminoethyl)-1H-indol-5-yl]oxy]acetyl]-4-(4-cyanophenyl)-piperazine hydrochloride | J-010666 | XTD13T14MR | 4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile hydrochloride | Donitriptan hydrochlorid

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Donitriptan hydrochloride is a membrane permeable SR-1B/SR-1D agonist. Donitriptan hydrochloride has displayed the potential to inhibit capsaicin-induced external carotid vasodilation.

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

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

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

508813184

Sorrisos canónicos

C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN.Cl

IUPAC Name

4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile;hydrochloride

InChIKey

ZXENQGQAPOYDOJ-UHFFFAOYSA-N

INCHI

1S/C23H25N5O2.ClH/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19;/h1-6,13,15,26H,7-12,16,24H2;1H

SMILES isoméricas

C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN.Cl

WGK Alemanha

3

Peso molecular

439.94

Reaxy-Rn

9602662

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9602662&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Tryptamines and derivatives N-arylpiperazines 3-alkylindoles 2-arylethylamines Aniline and substituted anilines Benzonitriles Dialkylarylamines Alkyl aryl ethers Aralkylamines Substituted pyrroles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Nitriles Carbonyl compounds Hydrochlorides Monoalkylamines Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - Tryptamine - N-arylpiperazine - 3-alkylindole - Indole - Indole or derivatives - Benzonitrile - 2-arylethylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrole - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Nitrile - Carbonitrile - Amine - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Primary amine - Hydrochloride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO (50 mM), and water (>20 mg/ml).
• Peso molecular: 439.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 439.178 Da
• Monoisotopic Mass: 439.178 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 618.000
• 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: 2

XLogP3