8-Bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole - ≥98% , CAS No.497261-38-8

CAS: 497261-38-8 Cat. No.: B344503 Molecular Weight: 251.12

GRADE & PURITY ≥98%

Synonyms

Oprea1_644765 | AS-50270 | STK501588 | 8-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole | MFCD02931393 | AB12746 | BBL029790 | SCHEMBL411353 | AKOS004119553 | BB 0254388 | O11669 | NCYAUUMFSRUGHL-UHFFFAOYSA-N | FT-0679079 | CCG-327673 | Z335448896 | DTXSID50406

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Oprea1_644765 | AS-50270 | STK501588 | 8-bromo-1H, 2H, 3H, 4H, 5H-pyrido[4, 3-b]indole | MFCD02931393 | AB12746 | BBL029790 | SCHEMBL411353 | AKOS004119553 | BB 0254388 | O11669 | NCYAUUMFSRUGHL-UHFFFAOYSA-N | FT-0679079 | CCG-327673 | Z335448896 | DTXSID50406

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194989
• Canonical Smiles: C1CNCC2=C1NC3=C2C=C(C=C3)Br
• IUPAC Name: 8-bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
• InChIKey: NCYAUUMFSRUGHL-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrN2/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2
• Isomeric SMILES: C1CNCC2=C1NC3=C2C=C(C=C3)Br
• Molecular Weight: 251.12
• Reaxy-Rn: 10439703
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10439703&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Aralkylamines Benzenoids Aryl bromides Pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary amine - Secondary aliphatic amine - Azacycle - Amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

• Molecular Weight: 251.120 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 250.011 Da
• Monoisotopic Mass: 250.011 Da
• Topological Polar Surface Area: 27.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 221.000
• 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