4-Iodoindolin-2-one - ≥97% , CAS No.179536-52-8

CAS: 179536-52-8 Cat. No.: I630492 Molecular Weight: 259.05 PubChem CID: 10923225

GRADE & PURITY ≥97%

Synonyms

J-515572 | SB64366 | 4-iodoindolin-2-one | FSVJYSYFLBFUGF-UHFFFAOYSA-N | 2H-Indol-2-one, 1,3-dihydro-4-iodo- | DTXSID40448508 | 1,3-dihydro-4-iodo-2H-indol-2-one | 4-iodo-2,3-dihydro-1H-indol-2-one | AKOS005073467 | 4-Iodo-1,3-dihydro-indol-2-one | 4-iodo

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

J-515572 | SB64366 | 4-iodoindolin-2-one | FSVJYSYFLBFUGF-UHFFFAOYSA-N | 2H-Indol-2-one, 1, 3-dihydro-4-iodo- | DTXSID40448508 | 1, 3-dihydro-4-iodo-2H-indol-2-one | 4-iodo-2, 3-dihydro-1H-indol-2-one | AKOS005073467 | 4-Iodo-1, 3-dihydro-indol-2-one | 4-iodo

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC=C2I)NC1=O
• IUPAC Name: 4-iodo-1,3-dihydroindol-2-one
• InChIKey: FSVJYSYFLBFUGF-UHFFFAOYSA-N
• INCHI: 1S/C8H6INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• Isomeric SMILES: C1C2=C(C=CC=C2I)NC1=O
• Alternate CAS: 179536-52-8
• PubChem CID: 10923225
• Molecular Weight: 259.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Benzenoids Aryl iodides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl halide - Aryl iodide - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 259.040 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 258.949 Da
• Monoisotopic Mass: 258.949 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• 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