1,2,3,4-Tetrahydro-9-methylcarbazol-4-one - ≥98%(HPLC) , CAS No.27387-31-1

CAS: 27387-31-1 Cat. No.: T135420 Molecular Weight: 199.25 Beilstein Registry Number: 153862 EC Number: 608-096-1 PubChem CID: 598875

GRADE & PURITY ≥98%(HPLC)

Synonyms

9-methyl-4-oxo-1,2,3,4-tetrahydrocarbazole | 9-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one # | DTXSID30181811 | Maybridge1_001957 | 267IW42T7Z | Ondansetron hydrochloride dihydrate specified impurity C [EP] | AMY280 | 1,2,3,9-TETRAHYDRO-4-OXO-CARBAZOLE |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

9-methyl-4-oxo-1, 2, 3, 4-tetrahydrocarbazole | 9-Methyl-1, 2, 3, 9-tetrahydro-4H-carbazol-4-one # | DTXSID30181811 | Maybridge1_001957 | 267IW42T7Z | Ondansetron hydrochloride dihydrate specified impurity C [EP] | AMY280 | 1, 2, 3, 9-TETRAHYDRO-4-OXO-CARBAZOLE |

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488190605
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190605
• Canonical Smiles: CN1C2=C(C(=O)CCC2)C3=CC=CC=C31
• IUPAC Name: 9-methyl-2,3-dihydro-1H-carbazol-4-one
• InChIKey: HHJUJCWZKJMCLC-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3
• Isomeric SMILES: CN1C2=C(C(=O)CCC2)C3=CC=CC=C31
• PubChem CID: 598875
• Molecular Weight: 199.25
• Beilstein: 153862
• Reaxy-Rn: 153862

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: N-alkylindoles Indoles Aryl alkyl ketones N-methylpyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Aryl alkyl ketone - Aryl ketone - N-methylpyrrole - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen 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

• Melt Point(°C): 201 °C
• Molecular Weight: 199.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 199.1 Da
• Monoisotopic Mass: 199.1 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 276.000
• 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