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CAS No. : | 764-89-6 | MDL No. : | MFCD00792446 |
Formula : | C8H16O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KDMSVYIHKLZKET-UHFFFAOYSA-N |
M.W : | 160.21 | Pubchem ID : | 69820 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.5 |
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 : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.36 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | -0.11 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 1.25 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.3 |
Solubility : | 79.9 mg/ml ; 0.499 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.65 |
Solubility : | 36.3 mg/ml ; 0.226 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.5 |
Solubility : | 5.05 mg/ml ; 0.0316 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-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 |
---|---|---|
82% | With dihydrogen peroxide; sodium hydroxide In water at 79.84℃; for 8 h; Schlenk technique | General procedure: All experiments to test the catalytic activity were performed in a Schlenk tube (50mL vol.) attached to a condenser. The catalytic activity was evaluated for HDO oxidation in basic aqueous media with H2O2 as oxidant to obtain HCA. In a typical reaction procedure, aliphatic diol (0.5mmol) and catalyst (25mg) were weighed and dispersed in deionized water (3.5mL) in a Schenk tube. 30percent H2O2 (0.75mL) and 0.5M NaOH (0.75mL) were added to the above mixture, and then the Schlenk tube was mounted on a preheated oil bath at 353K. The mixture was allowed to react for various time intervals with continuous magnetic stirring (500 rpm). After the reaction, a part of the resultant solution was diluted 20 times with an aqueous H2SO4 (10mM) solution, and the catalyst was filtered off using a 0.20μm filter (Milex®-LG). The obtained filtrate was analyzed by high performance liquid chromatography (HPLC, WATERS 600) using an Aminex HPX-87H column (Bio-Rad Laboratories, Inc.) attached to a refractive index detector. An aqueous 10mM H2SO4 solution (eluent) was run through the column (maintained at 323K) at a flow rate of 0.5mLmin−1. The conversion and yield(s) were determined with a calibration curve method using commercial products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With sodium hydroxide In 1,4-dioxane at 20℃; Inert atmosphere | General procedure: Lactone was dissolved in dioxane 2 ml, and 15 ml of a 3M NaOH solution was added. The mixture was stirred at room temperature overnight. The solution was washed with ethyl acetate to remove some organic impurities. The aqueous layer was acidified to pH 3–4 with concentrated HCl 37percent and then extracted with ethyl acetate(2 × 50 mL). The organic layer was washed with saturated NaCl (2 × 50 ml), dried with Na2SO4, and filtered. The organic layer was concentrated in vacuo to yield a yellow oil. |
[ 533-87-9 ]
rel-(9R,10S)-9,10,16-Trihydroxyhexadecanoic acid
Similarity: 0.84