2-[3-hydroxy-1-phenyl(2H5)propyl]-4-methylphenol

• ChemBase ID: 170881
• Molecular Formular: C16H18O2
• Molecular Mass: 242.31292
• Monoisotopic Mass: 242.13067982
• SMILES: c1cc(cc(c1O)C(CCO)c1ccccc1)C
• Canonical SMILES: OCCC(c1cc(C)ccc1O)c1ccccc1
• InChI: InChI=1S/C16H18O2/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,17-18H,9-10H2,1H3
• InChIKey: MJPIYYRDVSLOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-hydroxy-1-phenyl(^2H₅)propyl]-4-methylphenol
• IUPAC Traditional name: 2-[3-hydroxy-1-phenyl(^2H₅)propyl]-4-methylphenol
• Synonyms: 2-(3-Hydroxy-1-phenylpropyl)-4-methylphenol-d5; 3-(2-Hydroxy-5-methylphenyl)-3-phenylpropanol-d5; 2-Hydroxy-5-methyl-γ-phenylbenzenepropanol-d5(Tolterodine Impurity)

Database IDs

• PubChem SID: 164226791
• PubChem CID: 71749179

CALCULATED PROPERTIES

• Acid pKa: 10.608264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5698018
• LogD (pH = 7.4): 3.5695376
• Log P: 3.5698051
• Molar Refractivity: 73.8956 cm^3
• Polarizability: 28.453135 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948187

Labelled Tolterodine (T535800) impurity. Used in the efficient synthesis of Tolterodine.

REFERENCES

• Gillberg, P., et al.: Eur. J. Pharmacol., 349, 285 (1998)
• Hirose, H., et al.: Eur. J. Pharmacol., 452, 245 (1998)