7-Bromo-5H-pyrido[4,3-b]indole - ≥95% , CAS No.1015460-59-9

CAS: 1015460-59-9 Cat. No.: B586145 Molecular Weight: 247.09 EC Number: 988-141-2

GRADE & PURITY ≥95%

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Br)NC3=C2C=NC=C3
• IUPAC Name: 7-bromo-5H-pyrido[4,3-b]indole
• InChIKey: JYFKMOCKASWCPZ-UHFFFAOYSA-N
• INCHI: 1S/C11H7BrN2/c12-7-1-2-8-9-6-13-4-3-10(9)14-11(8)5-7/h1-6,14H
• Isomeric SMILES: C1=CC2=C(C=C1Br)NC3=C2C=NC=C3
• Molecular Weight: 247.09
• Reaxy-Rn: 15879544
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15879544&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma carbolines
• Alternative Parents: Pyrrolopyridines Indoles Pyridines and derivatives Benzenoids Aryl bromides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gamma-carboline - Indole - Pyrrolopyridine - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - 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 gamma carbolines. These are polycyclic aromatic compounds containing a gamma-carbazole(5H-pyrido[4,3-b]indole) moiety, with a structure characterized by the presence of pyridine fused to the pyrrole ring of an indole.
• 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: 247.090 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 245.979 Da
• Monoisotopic Mass: 245.979 Da
• Topological Polar Surface Area: 28.700 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