Mls003115172 - ≥97% , CAS No.76325-79-6

CAS: 76325-79-6 Cat. No.: M1338475 Summenformel: C₁₄H₁₅NO₃ Molekulargewicht: 245.27 EG-Nummer: 108-826-4

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1CCC(=O)C(C1)C2(C3=CC=CC=C3NC2=O)O
• IUPAC Name: 3-hydroxy-3-(2-oxocyclohexyl)-1H-indol-2-one
• InChIKey: VWHKAOILSLADJS-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO3/c16-12-8-4-2-6-10(12)14(18)9-5-1-3-7-11(9)15-13(14)17/h1,3,5,7,10,18H,2,4,6,8H2,(H,15,17)
• Molekulargewicht: 245.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Benzenoids Tertiary alcohols Secondary carboxylic acid amides Lactams Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Benzenoid - Tertiary alcohol - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Cyclic ketone - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 245.270 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 245.105 Da
• Monoisotopic Mass: 245.105 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 381.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1