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CAS No. : | 3228-02-2 | MDL No. : | MFCD00010704 |
Formula : | C10H14O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJALWSVNUBBQRA-UHFFFAOYSA-N |
M.W : | 150.22 | Pubchem ID : | 18597 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.01 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.09 cm/s |
Log Po/w (iLOGP) : | 2.11 |
Log Po/w (XLOGP3) : | 2.99 |
Log Po/w (WLOGP) : | 2.82 |
Log Po/w (MLOGP) : | 2.76 |
Log Po/w (SILICOS-IT) : | 2.79 |
Consensus Log Po/w : | 2.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.153 mg/ml ; 0.00102 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.08 |
Solubility : | 0.125 mg/ml ; 0.000834 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.01 |
Solubility : | 0.146 mg/ml ; 0.000971 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P271-P280-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H315-H319-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 |
---|---|---|
With solid phosphoric acid/silica support titania; at 250℃; under 12001.2 Torr; for 1h;Autoclave; | Comparative Example 2 (according to the method reacting m- cresol and propylene gas in the presence of a solid phosphoric acid catalyst)stirrer, a stainless steel autoclave of 120mL, equipped with pressure gauge and temperature sensor, m- cresol 20.0 g, silica / titania was added to the solid phosphoric acid catalyst 3.0g subjected to phosphoric acid treatment to a carrier, while stirring at a pressurized state by introducing propylene was raised to 250 C., and reacted at the same temperature for 1 hour .The pressure during the reaction was supplemented with decrease of the successive propylene to be in the range of 1.2~1.8MPa.After cooling to room temperature After completion of the reaction, the contents were separated into filtrate and solid phosphoric acid catalyst by filtration.Then, the solid phosphoric acid catalyst is washed with acetone to give the acetone washings.Further solid phosphoric acid catalyst was subjected to ultrasonic cleaning in acetone, to give an extract This was filtered.The acetone washings and extract washed with acetone, and the conversion of the filtrate obtained above, as a result of quantitative analysis by high performance liquid chromatography (HPLC), from the charged m- cresol, 4 - isopropyl-3-methylphenol (IPMP) 5.2mol%, a 2-isopropyl-5-methylphenol (thymol) 13.4 mol%, the unreacted m- cresol was 78.6mol%.The results are shown in Table 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In acetonitrile; for 1h;Cooling; | The compound represented by the general formula (3) was prepared according to the following procedure. 2.25 g (15 mmol) of 4-isopropyl-3-methylphenol (IPMP) and 5.06 g (45 mmol) of triethylamine were dissolved in 20 ml of acetonitrile, and 2.36 g (30 mmol) of acetyl chloride was added dropwise while stirring under water cooling. After stirring for 1 hour, 60 ml of water was added. This solution was extracted twice with 30 ml each of hexane. The hexane layers were combined, washed with a small amount of water, then dried sodium sulfate was added and left to stand overnight. From this solution, hexane was distilled off under reduced pressure, and the residue was purified using a silica gel column (Wako Pure Chemical Wako gel C-200, 100-200 mesh, 15 × 150 mm). Hexane, then hexane / ethyl acetate (9/1) was used as the elution solvent |
[ 603-44-1 ]
4,4,4-Trihydroxytriphenylmethane
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