2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole benzenesulfonate - ≥97% , CAS No.1280210-80-1

CAS: 1280210-80-1 Cat. No.: T628080 Peso molecular: 345.4 Número EC: 694-970-8 PubChem CID: 57518502

GRADE & PURITY ≥97%

Synonyms

C12H15N3O5S2 | 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole;2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole Benzenesulfonate | benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole | Omarigliptin(MK-3102) i

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

C12H15N3O5S2 | 2-(methylsulfonyl)-2, 4, 5, 6-tetrahydropyrrolo[3, 4-c]pyrazole;2-(Methylsulfonyl)-2, 4, 5, 6-tetrahydropyrrolo[3, 4-c]pyrazole Benzenesulfonate | benzenesulfonic acid;2-methylsulfonyl-5, 6-dihydro-4H-pyrrolo[3, 4-c]pyrazole | Omarigliptin(MK-3102) i

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)N1C=C2CNCC2=N1.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
• InChIKey: PKMDOTHXIGJTKH-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3O2S.C6H6O3S/c1-12(10,11)9-4-5-2-7-3-6(5)8-9;7-10(8,9)6-4-2-1-3-5-6/h4,7H,2-3H2,1H3;1-5H,(H,7,8,9)
• Isómeros SMILES: CS(=O)(=O)N1C=C2CNCC2=N1.C1=CC=C(C=C1)S(=O)(=O)O
• CAS alternativo: 1280210-80-1
• PubChem CID: 57518502
• Peso molecular: 345.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Pyrrolopyrazoles Aralkylamines Sulfonyls Pyrroles Pyrazoles Organosulfonic acids Heteroaromatic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Pyrrolopyrazole - Aralkylamine - Azole - Pyrazole - Pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Secondary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 345.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 345.045 Da
• Monoisotopic Mass: 345.045 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 455.000
• 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: 2

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