Picoprazole - ≥98% , CAS No.78090-11-6

CAS: 78090-11-6 Cat. No.: P694384

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(N=CC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)C(=O)OC)C
• IUPAC Name: methyl 6-methyl-2-[(3-methylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole-5-carboxylate
• InChIKey: ASSMECARUIRCML-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3O3S/c1-10-5-4-6-18-15(10)9-24(22)17-19-13-7-11(2)12(16(21)23-3)8-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20)
• Isomeric SMILES: CC1=C(N=CC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)C(=O)OC)C
• Alternate CAS: 78090-11-6
• MeSH Entry Terms: 2-((2-(3-methyl)pyridyl-methyl)sulfinyl)-5-methoxycarbonyl-6-methylbenzimidazole;H 149-94;picoprazole
• Reaxy-Rn: 13263424
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13263424&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Sulfinylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Methylpyridines Benzenoids Methyl esters Imidazoles Heteroaromatic compounds Sulfoxides Sulfinyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfinylbenzimidazole - Methylpyridine - Pyridine - Benzenoid - Azole - Imidazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Sulfoxide - Sulfinyl compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 343.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 343.099 Da
• Monoisotopic Mass: 343.099 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 490.000
• 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