RP-54745 - Moligand™,≥98% , CAS No.135330-08-4

CAS: 135330-08-4 Cat. No.: R412509 Formule: C₁₃H₁₂ClNOS₂ Poids moléculaire: 297.82 PubChem CID: 126203

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

4-chloro-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)dithiol-3-one | BCP30814 | 4-Chloro-5-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-3H-1,2-dithiol-3-one | HY-101716 | SCHEMBL4362761 | 3H-1,2-Dithiol-3-one, 4-chloro-5-(3,4-dihydro-1-methyl-2(1H)-isoquino

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

RP-54745 inhibits macrophage stimulation and interleukin-1 production. RP-54745 is a potential antirheumatic compound.

Spécifications

Synonymes

4-chloro-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)dithiol-3-one | BCP30814 | 4-Chloro-5-(1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-3H-1,2-dithiol-3-one | HY-101716 | SCHEMBL4362761 | 3H-1,2-Dithiol-3-one, 4-chloro-5-(3,4-dihydro-1-methyl-2(1H)-isoquino

Spécifications et pureté

Moligand™,≥98%

Mécanismes biochimiques et physiologiques

RP-54745 inhibits macrophage stimulation and interleukin-1 production. RP-54745 is a potential antirheumatic compound.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC1C2=CC=CC=C2CCN1C3=C(C(=O)SS3)Cl

IUPAC Name

4-chloro-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)dithiol-3-one

InChIKey

BEJJGVDFQORITE-UHFFFAOYSA-N

INCHI

1S/C13H12ClNOS2/c1-8-10-5-3-2-4-9(10)6-7-15(8)12-11(14)13(16)18-17-12/h2-5,8H,6-7H2,1H3

Isomères SMILES

CC1C2=CC=CC=C2CCN1C3=C(C(=O)SS3)Cl

PubChem CID

126203

Poids moléculaire

297.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Dialkylarylamines Benzenoids Aryl chlorides 1,2-dithiole-3-ones Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Dialkylarylamine - Benzenoid - 1,2-dithiole-3-one - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Dithiole - 1,2-dithiole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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

• Poids moléculaire: 297.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 297.005 Da
• Monoisotopic Mass: 297.005 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 398.000
• 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