2-Methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl-methyl Phosphate - CAS 1246819-15-7
Catalog: |
BB059512 |
Product Name: |
2-Methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl-methyl Phosphate |
CAS: |
1246819-15-7 |
Synonyms: |
2-Methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl-methyl Phosphate; [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate |
IUPAC Name: | [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate |
Description: | Intermediate in the production of FTY720 |
Molecular Weight: | 411.47 |
Molecular Formula: | C21H34NO5P |
Canonical SMILES: | CCCCCCCCC1=CC=C(C=C1)CCC2(COC(=N2)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)/p-2 |
InChI Key: | GZBNXMXQBIIUTD-UHFFFAOYSA-L |
Solubility: | Methanol, Water |
Appearance: | Pale Yellow Liquid |
References: | Yasuo, N., et al. Biol. Parm. Bull., 31, 1177 (2008). |
Complexity: | 515 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 409.20181012 |
Formal Charge: | -2 |
Heavy Atom Count: | 28 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 409.20181012 |
Rotatable Bond Count: | 12 |
Topological Polar Surface Area: | 94Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.1 |
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