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

• ChemBase ID: 164151
• Molecular Formular: C14H10ClNO
• Molecular Mass: 243.6883
• Monoisotopic Mass: 243.04509163
• SMILES: c1c(cc2c(c1)[nH]c1c2ccc(c1)C(=O)C)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1ccc(cc1[nH]2)C(=O)C
• InChI: InChI=1S/C14H10ClNO/c1-8(17)9-2-4-11-12-7-10(15)3-5-13(12)16-14(11)6-9/h2-7,16H,1H3
• InChIKey: VCGYUAQMIROOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-9H-carbazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-9H-carbazol-2-yl)ethanone
• Synonyms: Carprofen Impurity; 1-(6-Chloro-9H-carbazol-2-yl)ethanone (Carprofen Impurity)

Database IDs

• CAS Number: 92841-22-0
• PubChem SID: 162258286
• PubChem CID: 15188599

CALCULATED PROPERTIES

• Acid pKa: 13.815903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2525778
• LogD (pH = 7.4): 3.2525778
• Log P: 3.2525778
• Molar Refractivity: 68.6798 cm^3
• Polarizability: 28.688742 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365070

An impurity/intermediate of Carprofen. (Carprofen is used as an NSAID for dogs with joint pain, arthritis)

REFERENCES

• Williams, R., et al.: J. Clin. Pharmacol., 21, 493 (1981)
• Rourick, R., et al.: J. Pharm. Biomed. Anal., 14, 1743 (1981)
• Bosca, F., et al.: Chem. Res. Toxicol., 10, 820 (1981)
• Encinas, S., et al.: Chem. Res. Toxicol., 11, 946 (1981)