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

CAS: 92206-54-7 Cat. No.: P669698 분자식: C₁₉H₂₅NOS 분자량: 315.48 EC 번호: 111-696-1 PubChem CID: 57537

등급 & 순도 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

개요

Rotigotine is an antiparkinson agent and dopamine receptor agonist.

사양

동의어

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

사양 및 순도

Moligand™,≥97%

보관 조건

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

배송

Wet ice

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등급

Moligand™

작업 유형

AGONIST

순수함

≥97%

제품 특성

ALogP

4.9

이름과 식별자

Pubchem Sid

528774650

정식 스마일

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

이성체 SMILES

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

PubChem CID

57537

분자량

315.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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