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CAS No. : | 4707-46-4 | MDL No. : | MFCD00239340 |
Formula : | C9H10O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VHNLJRRECIZZPX-UHFFFAOYSA-N |
M.W : | 182.17 | Pubchem ID : | 736228 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 47.38 |
TPSA : | 77.76 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 0.93 |
Log Po/w (XLOGP3) : | 2.02 |
Log Po/w (WLOGP) : | 1.41 |
Log Po/w (MLOGP) : | 1.06 |
Log Po/w (SILICOS-IT) : | 1.2 |
Consensus Log Po/w : | 1.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.52 |
Solubility : | 0.553 mg/ml ; 0.00304 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.28 |
Solubility : | 0.0955 mg/ml ; 0.000524 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.4 |
Solubility : | 7.34 mg/ml ; 0.0403 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
The compounds of formula (VI) that are particularly preferred are chosen from: ... 4,6-diaminoresorcinol hydrochloride 3-(3,4-dihydroxyphenyl)propionic acid 2,4-dihydroxy-3,6-dimethylbenzoic acid DL-3,4-dihydroxymandelic acid ... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.4% | Stage #1: 2,4-dihydroxy-3,6-dimethylbenzoic acid With Potassium bicarbonate In N,N-dimethyl-formamide at 40℃; for 0.166667h; Inert atmosphere; Stage #2: iodomethane In N,N-dimethyl-formamide for 1.41667h; Inert atmosphere; | 3 Add 1.68g (9.2mmol) of dry solid crystals of 2,4-dihydroxy-3,6-dimethylbenzoic acid and 1.38g (13.8mmol) KHCO3 into a three-necked flask, dissolve with 20ml of dry DMF, and protect with nitrogen. , Stirring at 40°C for 10min, slowly adding 1.35g (0.59ml, 9.5mmol) CH3I dropwise, using 2,4-dihydroxy-3,6-dimethylbenzoic acid and 2,4-dihydroxy-3,6-di The reaction monitoring of the HPLC analysis method of methyl methylbenzoate showed that the reaction of the raw materials was almost complete after 85 minutes of reaction. The reaction monitoring is shown in FIG. 10. After the reaction, the reaction was quenched by adding 100ml of water, extracted with ethyl acetate (3 times, 100ml each time), the organic phase was washed with saturated NaCl aqueous solution (3 times, 100ml each time), the organic phase was concentrated under reduced pressure and dried to obtain a white solid 1.63g, yield 90.4%. After NMR and HRESIMS detection and analysis, the HRESIMS and NMR spectra are shown in Figure 11, it is determined that the compound is the target compound 2,4-dihydroxy-3,6-dimethylbenzoic acid methyl ester (synthetic oak moss). |
Stage #1: 2,4-dihydroxy-3,6-dimethylbenzoic acid With potassium carbonate In propan-2-one at 25℃; for 2h; Stage #2: iodomethane In propan-2-one at 25℃; for 12h; |
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