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CAS No. : | 17278-74-9 | MDL No. : | MFCD19707605 |
Formula : | C14H28O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JOSXCARTDOQGLV-UHFFFAOYSA-N |
M.W : | 244.37 | Pubchem ID : | 3084276 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.93 |
Num. rotatable bonds : | 13 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 72.35 |
TPSA : | 57.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.17 cm/s |
Log Po/w (iLOGP) : | 3.04 |
Log Po/w (XLOGP3) : | 3.69 |
Log Po/w (WLOGP) : | 3.74 |
Log Po/w (MLOGP) : | 2.81 |
Log Po/w (SILICOS-IT) : | 3.82 |
Consensus Log Po/w : | 3.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.82 |
Solubility : | 0.368 mg/ml ; 0.00151 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.59 |
Solubility : | 0.0063 mg/ml ; 0.0000258 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.95 |
Solubility : | 0.0276 mg/ml ; 0.000113 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 2.12 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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% | With potassium hydroxide In methanol; water at 60℃; for 48 h; | A solution of potassium hydroxide (8.60 g, 153 mmol) in water (100 mE) was added to a solution of the above ester (9.20 g, 30.6 mmol) in methanol (100 mE) and the resulting mixture was heated at 60 C for 2 days. The mixture was cooled to room temperature; then it was washed with hexanes (2x70 mE) and concentrated in vacuo. Concentrated hydrochloric acid (32percent, 20 mE, 0.65 mol) was added dropwise and the mixture was extracted with ethyl acetate (2x150 mE). The combined organic layers were dried over anhydrous magnesium sulfate and evaporated to dryness to yield 14-hydroxy-tetradecanoic acid as white solid.10255] Yield: 7.10 g (95percent).RF (5i02, chloroformlmethanol 85:15): 0.50.1H NMR spectrum (300 MHz, CDC13, dH): 3.66(t, J=6.6 Hz, 2H); 2.36 (t, J=7.4 Hz, 2H); 1.72-1.52 (m, 4H); 1.29 (bs, 18H). |
[ 533-87-9 ]
rel-(9R,10S)-9,10,16-Trihydroxyhexadecanoic acid
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