4-Bromoisatin - ≥98% , CAS No.20780-72-7

CAS: 20780-72-7 Cat. No.: B153060 Summenformel: C₈H₄BrNO₂ Molekulargewicht: 226.03 Beilstein Registry Number: 21(5)10,264 EG-Nummer: 640-250-3

GRADE & PURITY ≥98%

Synonyms

DTXSID60403730 | 1H-Indole-2,3-dione, 4-bromo- | 4-bromoisatin | 4-Bromo-Isatin | AC-3166 | BBL016802 | 4-Bromo-1H-indole-2,3-dione, AldrichCPR | B2423 | AM20061101 | ITRAKBJPMLKWIW-UHFFFAOYSA-N | BCP9000157 | J-514819 | 4-bromo-2,3-dihydro-1H-indole-2,3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

DTXSID60403730 | 1H-Indole-2,3-dione, 4-bromo- | 4-bromoisatin | 4-Bromo-Isatin | AC-3166 | BBL016802 | 4-Bromo-1H-indole-2,3-dione, AldrichCPR | B2423 | AM20061101 | ITRAKBJPMLKWIW-UHFFFAOYSA-N | BCP9000157 | J-514819 | 4-bromo-2,3-dihydro-1H-indole-2,3-

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488194891

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194891

Kanonisches Lächeln

C1=CC2=C(C(=C1)Br)C(=O)C(=O)N2

IUPAC Name

4-bromo-1H-indole-2,3-dione

InChIKey

ITRAKBJPMLKWIW-UHFFFAOYSA-N

INCHI

1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)

Isomere SMILES

C1=CC2=C(C(=C1)Br)C(=O)C(=O)N2

Molekulargewicht

226.03

Beilstein

21(5)10,264

Reaxy-Rn

135741

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135741&ln=

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: Aryl ketones Benzenoids Aryl bromides Vinylogous halides Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl ketone - Aryl bromide - Aryl halide - Benzenoid - Vinylogous amide - Vinylogous halide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organobromide - Organonitrogen compound - 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Dimethylformamide
• Schmelzpunkt (°C): 271°C
• Molekulargewicht: 226.030 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 224.943 Da
• Monoisotopic Mass: 224.943 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 241.000
• 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