1H,2H,3H,4H,5H-pyrido[4,3-b]indole-6-carboxylic acid hydrochloride - ≥95% , CAS No.444721-88-4

CAS: 444721-88-4 Cat. No.: H986711 Molecular Weight: 252.690 EC Number: 841-428-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCC2=C1NC3=C2C=CC=C3C(=O)O.Cl
• IUPAC Name: 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-6-carboxylic acid;hydrochloride
• InChIKey: ZHZSMNDMSZRVEA-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O2.ClH/c15-12(16)8-3-1-2-7-9-6-13-5-4-10(9)14-11(7)8;/h1-3,13-14H,4-6H2,(H,15,16);1H
• Molecular Weight: 252.690

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 Vinylogous amides Pyrroles Heteroaromatic compounds Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aralkylamine - Benzenoid - Pyrrole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Hydrochloride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - 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: 252.690 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 252.067 Da
• Monoisotopic Mass: 252.067 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• 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: 2

XLogP3