Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 41827-15-0 | MDL No. : | MFCD00026769 |
Formula : | C12H18O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MTXHYYFYFLXUEN-UHFFFAOYSA-N |
M.W : | 210.27 | Pubchem ID : | 179526 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 60.34 |
TPSA : | 27.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.32 cm/s |
Log Po/w (iLOGP) : | 3.22 |
Log Po/w (XLOGP3) : | 3.18 |
Log Po/w (WLOGP) : | 2.88 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 2.93 |
Consensus Log Po/w : | 2.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.05 |
Solubility : | 0.189 mg/ml ; 0.000897 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.43 |
Solubility : | 0.0777 mg/ml ; 0.000369 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.0 |
Solubility : | 0.021 mg/ml ; 0.0000998 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.07 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P305+P351+P338-P304+P340 | UN#: | |
Hazard Statements: | H302 | Packing Group: | |
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 diethyl ether; bromine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With nitric acid | ||
Multi-step reaction with 2 steps 1: diethyl ether; bromine 2: nitric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; acetone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aqueous alcoholic alkali |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trichlorophosphate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In cyclohexane at 81℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69.4% | With aluminium trichloride In dichloromethane for 1h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 40 % Chromat. 2: 14 % Chromat. | With bis(1,5-cyclooctadiene)nickel (0); tricyclohexylphosphine In tetrahydrofuran at 80℃; for 20h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 3 % Chromat. 2: 33% | With bis(1,5-cyclooctadiene)nickel (0); triethylphosphine In tetrahydrofuran at 80℃; for 20h; | |
1: 18 % Chromat. 2: 26 % Chromat. 3: 9 % Chromat. | With bis(1,5-cyclooctadiene)nickel (0); triethylphosphine In tetrahydrofuran at 80℃; for 20h; other reagent; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminium trichloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminium trichloride In tetrachloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(i) polyphosphoric acid, (ii) aq. AcOH; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With PPA |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With PPA |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tin(IV) chloride In benzene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminium trichloride In tetrachloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With PPA |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trichlorophosphate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
bei der trocknen Destillation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 69.4 percent / AlCl3 / CH2Cl2 / 1 h / Ambient temperature 2: NaBH4 / methanol / 0.5 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 69.4 percent / AlCl3 / CH2Cl2 / 1 h / Ambient temperature 2: NaBH4 / methanol / 0.5 h / Ambient temperature 3: 90.6 percent / conc. HCl, 2N HCl / 2-methoxy-ethanol / 1) 60 deg C, 3 h; 2) reflux, 6 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diethyl ether; bromine 2: glacial acetic acid; bromine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: dicyclohexylcarbodiimide / CH2Cl2 / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: KI, HCO2H |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: SnCl4 / benzene 2: dimethylsulfoxide / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: H2SO4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: N2H4, KOH |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: polyphosphoric acid 2: NaH / benzene 3: aq. H2SO4 / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: polyphosphoric acid 2: NaH / benzene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: POCl3 2: NH4OAc / acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: POCl3 2: NH4OAc / acetic acid 3: (reduction) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di[(2,4-bis-tert-butyl-1-methoxy-3-neopentylcyclopentadienyl)dichlororuthenium(III)] In dichloromethane at 60℃; for 8h; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With Aluminum Chloride In dichloromethane for 3h; Reflux; | 1-5 Weigh 11.0 g of the 1,2,4-triethoxybenzene obtained above in a dry reaction kettle, add 10.0 g of succinic anhydride, add 20 mL of solvent anhydrous dichloromethane, and add 6.67 g of anhydrous under stirring and refluxing Aluminum trichloride was used as a catalyst, and then stirred and refluxed for 3 hours. The reactants were placed in ice water, stirred, and allowed to stand, and the organic layer was separated to obtain a khaki-yellow tripibuton crude product, and 30% sodium carbonate was added to the crude product. The solution reached pH=7.0, heated and boiled for 30min, filtered, washed with hot water, added an appropriate amount of activated carbon to the hot water, filtered, cooled to 60°C, adjusted pH=2.03.0 with hydrochloric acid, cooled with ice water, filtered, washed with water, and dried to obtain koji The finished product of trepibuton was 10.76 g, and the yield was 66%.Example 2: |
[ 6161-82-6 ]
2-(2,6-Dimethoxyphenoxy)ethanol
Similarity: 0.96
[ 6161-82-6 ]
2-(2,6-Dimethoxyphenoxy)ethanol
Similarity: 0.96