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

CAS: 170911-68-9 Cat. No.: D135564 Formule: C₂₃H₂₅N₅O₂ · HCl Poids moléculaire: 439.94 Numéro 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

Vue d’ensemble

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

Specifications

Synonymes

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

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

508813184

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO (50 mM), and water (>20 mg/ml).
• Poids moléculaire: 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