5-Bromoindoline - ≥98% , CAS No.22190-33-6

CAS: 22190-33-6 Cat. No.: B124815 Molecular Weight: 198.06 Beilstein Registry Number: 121590 EC Number: 629-063-8

GRADE & PURITY ≥98%

Synonyms

FT-0600840 | DTXSID60392231 | US9708268, 11 | STK149491 | BCP27442 | BDBM261508 | 5-bromo-2,3-dihydro-1H-indole | 5-bromo-2,3-dihydro-indole | AM20120472 | AKOS003273737 | MFCD00027410 | SB35536 | AC-27800 | 1H-Indole, 5-bromo-2,3-dihydro- | FS-3347 | 5-B

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

FT-0600840 | DTXSID60392231 | US9708268, 11 | STK149491 | BCP27442 | BDBM261508 | 5-bromo-2, 3-dihydro-1H-indole | 5-bromo-2, 3-dihydro-indole | AM20120472 | AKOS003273737 | MFCD00027410 | SB35536 | AC-27800 | 1H-Indole, 5-bromo-2, 3-dihydro- | FS-3347 | 5-B

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762554
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762554
• Canonical Smiles: C1CNC2=C1C=C(C=C2)Br
• IUPAC Name: 5-bromo-2,3-dihydro-1H-indole
• InChIKey: QEDCHCLHHGGYBT-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2
• Isomeric SMILES: C1CNC2=C1C=C(C=C2)Br
• WGK Germany: 3
• Molecular Weight: 198.06
• Beilstein: 121590
• Reaxy-Rn: 121590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121590&ln=

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: Secondary alkylarylamines Aralkylamines Benzenoids Aryl bromides Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Aryl halide - Aryl bromide - Azacycle - Secondary amine - Amine - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: air sensitive,heat sensitive
• Refractive Index: 1.63
• Boil Point(°C): 132°C
• Melt Point(°C): 39.0-43.0°C
• Molecular Weight: 198.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 196.984 Da
• Monoisotopic Mass: 196.984 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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