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CAS No. : | 60815-18-1 | MDL No. : | MFCD08276363 |
Formula : | C12H19O4P | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IGGMUQNGGBRXFB-UHFFFAOYSA-N |
M.W : | 258.25 | Pubchem ID : | 10611200 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 67.96 |
TPSA : | 54.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 2.74 |
Log Po/w (XLOGP3) : | 1.67 |
Log Po/w (WLOGP) : | 3.31 |
Log Po/w (MLOGP) : | 1.8 |
Log Po/w (SILICOS-IT) : | 2.03 |
Consensus Log Po/w : | 2.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.29 |
Solubility : | 1.32 mg/ml ; 0.0051 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.43 |
Solubility : | 0.959 mg/ml ; 0.00371 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.02 |
Solubility : | 0.0249 mg/ml ; 0.0000964 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.23 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95.9% | at 90℃; Inert atmosphere | Step 1: diethyl 3-methoxybenzylphosphonate[00246j A mixture of triethyl phosphite (1.45 g, 8.70 mmol) and 1-(bromomethyl)-3-methoxybenzene (1.507.50 mmol) was stirred under N2 at 90 °C overnight. The mixture was cooled to room temperature to give yellow oil (1.84 g, 95.9 percent). The reaction mixture was used directly for the next step without further operation. The compound was characterized by the following spectroscopic data:MS(ESI, pos.ion)m/z: 259.2 (M+1); exact mass of C12H1904P: 258.10. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | at 120℃; for 24 h; Inert atmosphere | To a 20 mL tubular reactor was added 3-methoxybenzyl alcohol (69.0 mg, 0.50 mmol), triethyl phosphite(166.0 mg, 1.0 mmol, 2.0 equiv.) And tetrabutylammonium iodide (3.7 mg, 0.01 mmol, 2 molpercent), evacuated nitrogenAnd then heated to 120 ° C for 24 h under solvent-free conditions. After the TLC monitoring reaction was complete, the product was separated by column chromatographyPure, isolated yield 84percent. |