Rotigotine - Moligand™,≥97% , CAS No.92206-54-7

CAS: 92206-54-7 Cat. No.: P669698 Formule: C₁₉H₂₅NOS Poids moléculaire: 315.48 Numéro CE: 111-696-1 PubChem CID: 57537

QUALITÉ & PURETÉ Moligand™, ≥97%

Synonyms

(Rac)-Rotigotine | 6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Vue d’ensemble

Rotigotine is an antiparkinson agent and dopamine receptor agonist.

Spécifications

Synonymes

(Rac)-Rotigotine | 6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol

Spécifications et pureté

Moligand™,≥97%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged

Expédié en

Wet ice

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

Grade

Moligand™

Type d'action

AGONIST

Pureté

≥97%

Propriétés du produit

ALogP

4.9

Noms et identifiants

Pubchem Sid

528774650

Sourires canoniques

CCCN(CCC1SC=CC=1)C2CC3C(CC2)=C(O)C=CC=3

IUPAC Name

6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

InChIKey

KFQYTPMOWPVWEJ-UHFFFAOYSA-N

INCHI

1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3

Isomères SMILES

CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O

PubChem CID

57537

Poids moléculaire

315.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiophenes Heteroaromatic compounds Trialkylamines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetralin - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Thiophene - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 315.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 315.166 Da
• Monoisotopic Mass: 315.166 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1