1-(6-chloro-9H-carbazol-2-yl)-1,1-dimethoxypropan-2-ol

• ChemBase ID: 164208
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: c12[nH]c3c(c1ccc(c2)C(C(O)C)(OC)OC)cc(cc3)Cl
• Canonical SMILES: COC(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)(C(O)C)OC
• InChI: InChI=1S/C17H18ClNO3/c1-10(20)17(21-2,22-3)11-4-6-13-14-9-12(18)5-7-15(14)19-16(13)8-11/h4-10,19-20H,1-3H3
• InChIKey: QTDQYWLFPXKKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-9H-carbazol-2-yl)-1,1-dimethoxypropan-2-ol
• IUPAC Traditional name: 1-(6-chloro-9H-carbazol-2-yl)-1,1-dimethoxypropan-2-ol
• Synonyms: 6-Chloro-β,β-dimethoxy-α-methyl-9H-carbazole-2-ethanol

Database IDs

• CAS Number: 114041-35-9
• PubChem SID: 162258343
• PubChem CID: 15188603

CALCULATED PROPERTIES

• Acid pKa: 13.3247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8103898
• LogD (pH = 7.4): 3.810389
• Log P: 3.8103898
• Molar Refractivity: 86.4439 cm^3
• Polarizability: 36.100113 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365345

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)