2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase ID: 68584
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: [nH]1c2CCCC(=O)c2c2ccccc12
• Canonical SMILES: O=C1CCCc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2
• InChIKey: DSXKDTZEIWTHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC Traditional name: 1,2,3,9-tetrahydrocarbazol-4-one
• Synonyms: 2,3-dihydro-1H-carbazol-4(9H)-one; 1,2,3,4-Tetrahydro-4-oxocarbazole; 2,3,4,9-Tetrahydro-1H-carbazol-4-one; 1,2,3,4-Tetrahydro-4-oxocarbazole; 1,2,3,4-Tetrahydrocarbazol-4-one; 1,2-Dihydro-4(3H)-carbazolone; 2,3-Dihydrocarbazol-4(1H)-one; 4-Oxo-1,2,3,4-tetrahydrocarbazole; 1,2,3,9-Tetrahydro-4H-carbazol-4-one

Database IDs

• CAS Number: 15128-52-6
• MDL Number: MFCD00173749
• PubChem SID: 162034315
• PubChem CID: 929130

CALCULATED PROPERTIES

• Acid pKa: 12.996163
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1439803
• LogD (pH = 7.4): 2.1439793
• Log P: 2.1439803
• Molar Refractivity: 55.4447 cm^3
• Polarizability: 22.269583 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Powder
• Melting Point: 215 - 217°C; 224-226°C
• Hydrophobicity(logP): 2.523

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Toronto Research Chemicals - T293300

A carbazole derivative with antimycobacterial activity.

REFERENCES

• Romeo, G., et al.: Bioorg. Med. Chem., 14, 5211 (2006)