5-(Methylsulfonyl)indoline - ≥95% , CAS No.387350-92-7

CAS: 387350-92-7 Cat. No.: I699990 Fórmula: C₉H₁₁NO₂S Peso molecular: 197.25 Número CE: 674-426-6

GRADE & PURITY ≥95%

Synonyms

1-(Cloromethyl)-4,5-dihydro-1H-imidazole hydrochloride | 5-methylsulfonyl-2,3-dihydro-1H-indole

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

1-(Cloromethyl)-4,5-dihydro-1H-imidazole hydrochloride | 5-methylsulfonyl-2,3-dihydro-1H-indole

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Protected from light,Argon charged

Enviado em

Wet ice

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

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CS(=O)(=O)C1=CC2=C(C=C1)NCC2

IUPAC Name

5-methylsulfonyl-2,3-dihydro-1H-indole

InChIKey

OFYOHQMIBTVTKY-UHFFFAOYSA-N

INCHI

1S/C9H11NO2S/c1-13(11,12)8-2-3-9-7(6-8)4-5-10-9/h2-3,6,10H,4-5H2,1H3

SMILES isoméricas

CS(=O)(=O)C1=CC2=C(C=C1)NCC2

Peso molecular

197.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Benzenoids Sulfones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Sulfone - Sulfonyl - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 129-131
• Peso molecular: 197.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 197.051 Da
• Monoisotopic Mass: 197.051 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 280.000
• 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