1-(9-acetyl-6-chloro-9H-carbazol-2-yl)-2-chloropropan-1-one

• ChemBase ID: 159206
• Molecular Formular: C17H13Cl2NO2
• Molecular Mass: 334.19662
• Monoisotopic Mass: 333.03233402
• SMILES: c12n(c3c(c1ccc(c2)C(=O)C(Cl)C)cc(cc3)Cl)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)c1ccc(cc1n2C(=O)C)C(=O)C(Cl)C
• InChI: InChI=1S/C17H13Cl2NO2/c1-9(18)17(22)11-3-5-13-14-8-12(19)4-6-15(14)20(10(2)21)16(13)7-11/h3-9H,1-2H3
• InChIKey: MUUAMUZKWBQPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9-acetyl-6-chloro-9H-carbazol-2-yl)-2-chloropropan-1-one
• IUPAC Traditional name: 1-(9-acetyl-6-chlorocarbazol-2-yl)-2-chloropropan-1-one
• Synonyms: 1-(9-Acetyl-6-chloro-9H-carbazol-2-yl)-2-chloro-1-propanone; 9-Acetyl-6-chloro-2-(2-chloro-1-oxopropyl)-9H-carbazole

Database IDs

• CAS Number: 114041-34-8
• PubChem SID: 162253341
• PubChem CID: 11142205

CALCULATED PROPERTIES

• Acid pKa: 15.607968
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.678495
• LogD (pH = 7.4): 3.678495
• Log P: 3.678495
• Molar Refractivity: 87.1972 cm^3
• Polarizability: 36.035583 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A172065

An intermediate of Carprofen, a carbazole-based nonsteroidal antiinflammatory agent.

REFERENCES

• Stoltenborg, J.K., et al.: J. Pharm. Sci., 70, 1207 (1981)
• Brain, S.D., et al.: Pharm. Ther., 46, 57 (1981)
• Williams, K.M., et al.: Adv. Drug Res., 24, 121 (1981)