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CAS No. : | 3549-23-3 | MDL No. : | MFCD00051913 |
Formula : | C13H18O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HXVTYMWVMVKVTF-UHFFFAOYSA-N |
M.W : | 206.28 | Pubchem ID : | 605629 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 61.58 |
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) : | -5.07 cm/s |
Log Po/w (iLOGP) : | 2.85 |
Log Po/w (XLOGP3) : | 3.5 |
Log Po/w (WLOGP) : | 2.7 |
Log Po/w (MLOGP) : | 3.13 |
Log Po/w (SILICOS-IT) : | 3.32 |
Consensus Log Po/w : | 3.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.36 |
Solubility : | 0.0909 mg/ml ; 0.000441 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.74 |
Solubility : | 0.0379 mg/ml ; 0.000184 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.09 |
Solubility : | 0.0166 mg/ml ; 0.0000804 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
39% | With sodium hydroxide In methanol; water at 20℃; | Methyl 4-tert-butylphenylacetate (4.13g, 20 mmol) was dissolved in MeOH (160 mL) and treated with water (40 mL) and NaOH(1.2 g, 30 mmol). The reaction was stirred at room temperature overnight. Thevolatiles were removed under reduced pressure and the remaining residue wasdiluted with water and acidified to pH 4 with 1 N sulfuric acid. The resultingsolids were filtered, washed with water and dried to give 4-tert-butylphenylacetic acid 8a as a white solid (39percent). 1H NMR (400 MHz, CDCl3) δH 1.32 (s, 9 H), 3.60 (s,2 H), 7.22 (d, J = 8.2 Hz, 2 H), 7.35(d, J = 8.2 Hz, 2 H), 8.48 (s, 1 H)ppm; 13C NMR (101 MHz, CDCl3) δC 31.49 (3),34.62, 40.84, 125.70 (2), 129.16 (2), 130.57, 150.29, 177.92 ppm. |
9.32 g | With sodium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 3 h; | (1) To a solution of 4-tert-butylphenyl acetic acid methyl ester (10.0 g, 48.5 mmol) in a mixture of tetrahydrofuran (50 mL) and methanol (50 mL) was added 6 mol/L aqueous sodium hydroxide solution (16.2 mL, 97.0 mmol), and the mixture was stirred at room temperature for 3 hr. The mixture was concentrated under reduced pressure and 6 mol/L hydrochloric acid was added thereto while cooling in ice, to adjust the pH to 4 to 5. A precipitated solid was collected by filtration to afford (4-tert-butylphenyl)acetic acid as a colorless powder (9.32 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With sulfuric acid In methanol; water | EXAMPLE 3 (Method H): Synthesis of 5-tert-butyl-2-(1H-pyrazol-4-yl)aniline Methyl 4-t-butylphenylacetate (20 mmol) was dissolved in MeOH (160 mL) and treated with water (40 mL) and LiOH monohydrate (30 mmol). The reaction was allowed to stir at room temperature overnight. The volatiles were removed under reduced pressure and the remaining residue was diluted with water and neutralized to pH 4 with 1 N sulfuric acid. The resulting solids were filtered, washed with water and dried to leave 4-t-butylphenylacetic acid as an off-white solid (3.8 g, 99percent). |
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