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) ]} | Inquiry {[ 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. : | 6623-98-9 | MDL No. : | MFCD20484275 |
Formula : | C11H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IXWYTYPBELXGLA-UHFFFAOYSA-N |
M.W : | 178.23 | Pubchem ID : | 244344 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.3 |
TPSA : | 26.3 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) : | -5.7 cm/s |
Log Po/w (iLOGP) : | 2.56 |
Log Po/w (XLOGP3) : | 2.37 |
Log Po/w (WLOGP) : | 2.6 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 2.71 |
Consensus Log Po/w : | 2.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.58 |
Solubility : | 0.467 mg/ml ; 0.00262 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.56 |
Solubility : | 0.488 mg/ml ; 0.00274 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.29 |
Solubility : | 0.0906 mg/ml ; 0.000508 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: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 lithium aluminium tetrahydride; diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | 2-lsopropylbenzoic acid (2.49 gm, 15.2 mmol) was added to 4.8 ml thionyl chloride, followed by 2 drops dimethylformamide. The reaction mixture was heated at reflux for 3 hours, cooled and concentrated to dryness under reduced pressure. 10 ml methylene chloride was added to the residue and the resulting solution was concentrated to dryness under reduced pressure. The procedure was repeated twice to remove the last traces of thionyl chloride. 25 ml anhydrous methanol was added to the residue, followed by 1.29 ml (15.9 mmol) pyridine. The resulting solution was heated at reflux overnight, then cooled to room temperature and concentrated to dryness under reduced pressure. The residue was dissolved in 130 ml ethyl acetate and the ethyl acetate solution was washed sequentially with 90 ml water, 90 ml 1 N aqueous hydrochloric acid solution, 90 ml water and 90 ml brine, dried (anhydrous sodium sulfate) and concentrated to dryness under reduced pressure to a brownish oil (2.3 gm, 85% yield). 1H NMR (400 MHz, CDCI3) delta 1.26 (d, 6H), 3.70 (m, 1 H), 3.89 (s, 3H), 7.21 (m, 2H), 7.44 (m, 2H), 7.71 (m, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium <i>tert</i>-butylate Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21% | In various solvent(s) for 18h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Photochlorierung (in CCl4); | ||
d. alkal. Hydrolyse in 80percentig. aq. Me. (71.6-100.2grad) bzw. in 60percentig. aq. Dioxan (40.9-69.9grad); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Ester 24, POCl; | ||
2-Methyl-2,4-diphenylpentan-3-on, Kalium-tert.-butylat, Diazomethan; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With palladium on activated charcoal at 300 - 330℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) O3, 2.) Zn / 1.) CH2Cl2, -30 deg C; 2.) AcOH 2: 21 percent / various solvent(s) / 18 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium hydroxide; bromine / water / 1 h / 0 °C 2: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: t-butoxide / <i>tert</i>-butyl alcohol / 26 h / 185 °C 2: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: LiAlH4; diethyl ether 2: petroleum ether; hydrogen chloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With palladium diacetate; caesium carbonate; catacxium A In water; toluene at 100℃; for 18h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 2′-(dicyclohexylphophanyl)-N2,N2,N6,N6-tetramethyl[1,1′-biphenyl]-2,6-diamine; palladium diacetate In tetrahydrofuran; toluene at 0 - 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: diethyl ether / 20 h / Heating 2: lithium diisopropyl amide / 1.) hexane, THF, 0 deg C, 15 min, 2.) THF, RT, 5h 3: lithium diisopropyl amide / 1.) hexane, THF, 0 deg C, 15 min, 2.) THF, RT, 5h 4: t-butoxide / <i>tert</i>-butyl alcohol / 26 h / 185 °C 5: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: lithium diisopropyl amide / 1.) hexane, THF, 0 deg C, 15 min, 2.) THF, RT, 5h 2: t-butoxide / <i>tert</i>-butyl alcohol / 26 h / 185 °C 3: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: t-butoxide / <i>tert</i>-butyl alcohol / 185 °C 2: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: lithium diisopropyl amide / 1.) hexane, THF, 0 deg C, 15 min, 2.) THF, RT, 5h 2: lithium diisopropyl amide / 1.) hexane, THF, 0 deg C, 15 min, 2.) THF, RT, 5h 3: t-butoxide / <i>tert</i>-butyl alcohol / 26 h / 185 °C 4: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: t-butoxide / <i>tert</i>-butyl alcohol / 185 °C 2: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: Sandmeyer 2: diethyl ether / 20 h / Heating 3: lithium diisopropyl amide / 1.) hexane, THF, 0 deg C, 15 min, 2.) THF, RT, 5h 4: lithium diisopropyl amide / 1.) hexane, THF, 0 deg C, 15 min, 2.) THF, RT, 5h 5: t-butoxide / <i>tert</i>-butyl alcohol / 26 h / 185 °C 6: diethyl ether |
[ 63846-76-4 ]
Ethyl 2,4,6-triisopropylbenzoate
Similarity: 0.95
[ 63846-76-4 ]
Ethyl 2,4,6-triisopropylbenzoate
Similarity: 0.95