2， 3， 4， 9-Tetrahydro-1H-carbazole-7-carboxylic acid - ≥95% , CAS No.729613-71-2

CAS: 729613-71-2 Cat. No.: T692443 Molecular Weight: 215.25 PubChem CID: 6461364

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C3=C(N2)C=C(C=C3)C(=O)O
• IUPAC Name: 6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
• InChIKey: PCWDMUSCUJPFII-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,14H,1-4H2,(H,15,16)
• Isomeric SMILES: C1CCC2=C(C1)C3=C(N2)C=C(C=C3)C(=O)O
• PubChem CID: 6461364
• Molecular Weight: 215.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Indolecarboxylic acids 3-alkylindoles Benzenoids Pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Indolecarboxylic acid - Indolecarboxylic acid derivative - 3-alkylindole - Indole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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: 215.250 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• 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