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

• ChemBase ID: 174129
• Molecular Formular: C21H34NO5P
• Molecular Mass: 411.472121
• Monoisotopic Mass: 411.21745982
• SMILES: C(CCCCCCC)c1ccc(cc1)CCC1(COP(=O)(O)O)COC(=N1)C
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC1(COC(=N1)C)COP(=O)(O)O
• InChI: InChI=1S/C21H34NO5P/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-26-18(2)22-21)17-27-28(23,24)25/h10-13H,3-9,14-17H2,1-2H3,(H2,23,24,25)
• InChIKey: GZBNXMXQBIIUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methoxy)phosphonic acid
• IUPAC Traditional name: {2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl}methoxyphosphonic acid
• Synonyms: 2-Methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl-methyl Phosphate

Database IDs

• PubChem SID: 164230039
• PubChem CID: 71750527

CALCULATED PROPERTIES

• Acid pKa: 1.3392037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8044078
• LogD (pH = 7.4): 1.9138122
• Log P: 4.207025
• Molar Refractivity: 110.6083 cm^3
• Polarizability: 43.44038 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale Yellow Liquid

DETAILS

Toronto Research Chemicals - M325730

Intermediate in the production of FTY720

REFERENCES

• Yasuo, N., et al.: Biol. Parm. Bull., 31, 1177 (2008)