ethyl 2-(6-chloro-9H-carbazol-2-yl)propanoate

• ChemBase ID: 163832
• Molecular Formular: C17H16ClNO2
• Molecular Mass: 301.76744
• Monoisotopic Mass: 301.08695644
• SMILES: c1c(cc2c(c1)[nH]c1c2ccc(c1)C(C(=O)OCC)C)Cl
• Canonical SMILES: CCOC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C
• InChI: InChI=1S/C17H16ClNO2/c1-3-21-17(20)10(2)11-4-6-13-14-9-12(18)5-7-15(14)19-16(13)8-11/h4-10,19H,3H2,1-2H3
• InChIKey: RDNXGCFGFSARFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-chloro-9H-carbazol-2-yl)propanoate
• IUPAC Traditional name: ethyl 2-(6-chloro-9H-carbazol-2-yl)propanoate
• Synonyms: 6-Chloro-α-methyl-9H-carbazole-2-acetic Acid Ethyl Ester; Carprofen Ethyl Ester

Database IDs

• CAS Number: 52262-89-2
• PubChem SID: 162257967
• PubChem CID: 46780192

CALCULATED PROPERTIES

• Acid pKa: 14.778755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.378367
• LogD (pH = 7.4): 4.378367
• Log P: 4.378367
• Molar Refractivity: 83.6768 cm^3
• Polarizability: 34.89148 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C184360

A potential degradation product of Carprofen. A known impurity of Carprofen.

REFERENCES

• Ross, A.J., et al.: J. Pharm. Sci., 73, 1211 (1984)