ethyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate - ≥95% , CAS No.49844-36-2

CAS: 49844-36-2 Cat. No.: E1070190 Molecular Weight: 277.75 PubChem CID: 2915792

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCCC2=C1NC3=C2C=C(C=C3)Cl
• IUPAC Name: ethyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
• InChIKey: KWLHEFQPHANDGF-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClNO2/c1-2-19-15(18)11-5-3-4-10-12-8-9(16)6-7-13(12)17-14(10)11/h6-8,11,17H,2-5H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCCC2=C1NC3=C2C=C(C=C3)Cl
• PubChem CID: 2915792
• Molecular Weight: 277.75

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: 3-alkylindoles Benzenoids Aryl chlorides Pyrroles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - 3-alkylindole - Indole - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen 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: 277.740 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 277.087 Da
• Monoisotopic Mass: 277.087 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1