RH01687 - ≥98% , CAS No.302901-13-9

CAS: 302901-13-9 Cat. No.: R412958 Fórmula: C₁₂H₉ClN₆O₂S Peso molecular: 336.76 PubChem CID: 3811346

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

RH01687 is a potent β-cell protector that exhibits β-cell-protective activities against endoplasmic reticulum (ER) stress.

Specifications

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

RH01687 is a potent β-cell protector that exhibits β-cell-protective activities against endoplasmic reticulum (ER) stress.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504762741
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762741
• Sorrisos canónicos: C1=CN(C=C1)C2=CC(=C(C=C2Cl)[N+](=O)[O-])SC3=NNC(=N3)N
• IUPAC Name: 3-(4-chloro-2-nitro-5-pyrrol-1-ylphenyl)sulfanyl-1H-1,2,4-triazol-5-amine
• InChIKey: BOVTVNWNYFQVMI-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClN6O2S/c13-7-5-9(19(20)21)10(22-12-15-11(14)16-17-12)6-8(7)18-3-1-2-4-18/h1-6H,(H3,14,15,16,17)
• SMILES isoméricas: C1=CN(C=C1)C2=CC(=C(C=C2Cl)[N+](=O)[O-])SC3=NNC(=N3)N
• PubChem CID: 3811346
• Peso molecular: 336.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Diarylthioethers Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organochlorides Organic zwitterions Organic salts Organic oxides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Diarylthioether - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Thioether - Azacycle - Organic oxoazanium - Organic zwitterion - Organochloride - Organonitrogen compound - Organohalogen compound - Organosulfur compound - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organic salt - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO：67 mg/mL (198.95 mM)；Ethanol：5 mg/mL (14.85 mM)；Water：Insoluble
• Peso molecular: 336.760 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 336.02 Da
• Monoisotopic Mass: 336.02 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 408.000
• 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: 1