2-(5-Bromo-1H-indol-1-yl)ethanol - ≥95% , CAS No.148366-28-3

CAS: 148366-28-3 Cat. No.: E724946 Molecular Weight: 240.1 PubChem CID: 10657650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.9

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CN2CCO)C=C1Br
• IUPAC Name: 2-(5-bromoindol-1-yl)ethanol
• InChIKey: VQBGZOPEJRCONC-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO/c11-9-1-2-10-8(7-9)3-4-12(10)5-6-13/h1-4,7,13H,5-6H2
• Isomeric SMILES: C1=CC2=C(C=CN2CCO)C=C1Br
• PubChem CID: 10657650
• Molecular Weight: 240.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl bromide - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Alkanolamine - Azacycle - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-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: 240.100 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 238.995 Da
• Monoisotopic Mass: 238.995 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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