2-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl] methylthio]benzimidazole - 10mM in DMSO , CAS No.117977-21-6

CAS: 117977-21-6 Cat. No.: M420797 Peso molecular: 343.443 Número EC: 601-502-8

GRADE & PURITY 10mM in DMSO

Synonyms

2-[[[4-(3-Methoxy propoxy)-3-methyl pyridine-2-yl]methyl] thio] -1H-benzimidazole | DS-14347 | WLN: WNR D1PR&R&R &E | 2-(((4-(3-METHOXYPROPOXY)-3-METHYLPYRIDIN-2-YL)METHYL)SULFANYL)-1H-BENZIMIDAZOLE | 2-{[4-(3-METHOXYPROPOXY)-3-METHYLPYRIDINE-2-YL]-METHYT

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

2-[[[4-(3-Methoxy propoxy)-3-methyl pyridine-2-yl]methyl] thio] -1H-benzimidazole | DS-14347 | WLN: WNR D1PR&R&R &E | 2-(((4-(3-METHOXYPROPOXY)-3-METHYLPYRIDIN-2-YL)METHYL)SULFANYL)-1H-BENZIMIDAZOLE | 2-{[4-(3-METHOXYPROPOXY)-3-METHYLPYRIDINE-2-YL]-METHYT

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCOC
• IUPAC Name: 2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfanyl]-1H-benzimidazole
• InChIKey: BSXAHDOWMOSVAP-UHFFFAOYSA-N
• INCHI: 1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
• Isómeros SMILES: CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCOC
• Peso molecular: 343.443
• Reaxy-Rn: 7544050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7544050&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Methylpyridines Alkylarylthioethers Alkyl aryl ethers Benzenoids Imidazoles Heteroaromatic compounds Sulfenyl compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Alkyl aryl ether - Methylpyridine - Alkylarylthioether - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Imidazole - Dialkyl ether - Ether - Azacycle - Sulfenyl compound - Thioether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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 acción

Propiedades químicas y físicas

• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 116 °C
• Peso molecular: 343.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 343.135 Da
• Monoisotopic Mass: 343.135 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 374.000
• 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

Referencias

1. Xinqi Xu, Fahui Xu, Jingjing Chen, Shumin Wang, Xialian Wang, Bingmei Su, Lian Xu, Juan Lin.  (2025)  Engineering of a (R)-selective Baeyer-Villiger monooxygenase to minimize overoxidation activity for asymmetric synthesis of active pharmaceutical prazoles.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39793827] [10.1016/j.ijbiomac.2025.139561]