{2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methanol

• ChemBase ID: 167673
• Molecular Formular: C21H33NO2
• Molecular Mass: 331.49222
• Monoisotopic Mass: 331.2511293
• SMILES: C(CCCCCCC)c1ccc(cc1)CCC1(CO)COC(=N1)C
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC1(CO)COC(=N1)C
• InChI: InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23)17-24-18(2)22-21/h10-13,23H,3-9,14-17H2,1-2H3
• InChIKey: XJDZZSDQLOHNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methanol
• IUPAC Traditional name: {2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl}methanol
• Synonyms: 4,5-Dihydro-2-methyl-4-[2-(4-octylphenyl)ethyl]-4-oxazolemethanol

Database IDs

• CAS Number: 402616-28-8
• PubChem SID: 162261806
• PubChem CID: 71316181

CALCULATED PROPERTIES

• Acid pKa: 14.429903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3304024
• LogD (pH = 7.4): 5.3308277
• Log P: 5.330833
• Molar Refractivity: 99.7354 cm^3
• Polarizability: 39.197487 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Colourless Liquid

DETAILS

Toronto Research Chemicals - D449340

Intermediate in the production of FTY720

REFERENCES

• Shimamura, M., et al.: Eur. J. Med. Chem., 41, 569 (2006)
• Yasuo, N., et al.: Biol. Parm. Bull., 31, 1177 (2008)