4-Hydroxy omeprazole - ≥97% , CAS No.301669-82-9

CAS: 301669-82-9 Cat. No.: H1012166 PubChem CID: 9840523

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC1=CNC(=C(C1=O)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
• IUPAC Name: 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-1H-pyridin-4-one
• InChIKey: VSOAYQZFYNZNKR-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)20)8-23(21)16-18-12-5-4-11(22-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
• Isomere SMILES: CC1=CNC(=C(C1=O)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
• Alternative CAS-Nummer: 301669-82-9
• PubChem CID: 9840523

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Anisoles Methylpyridines Dihydropyridines Alkyl aryl ethers Vinylogous amides Imidazoles Heteroaromatic compounds Sulfoxides Cyclic ketones Sulfinyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfinylbenzimidazole - Anisole - Phenol ether - Alkyl aryl ether - Dihydropyridine - Methylpyridine - Hydropyridine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Cyclic ketone - Sulfoxide - Sulfinyl compound - Azacycle - Ether - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 331.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 331.099 Da
• Monoisotopic Mass: 331.099 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 587.000
• 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