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CAS No. : | 5651-47-8 | MDL No. : | MFCD09038906 |
Formula : | C10H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DLYVSJDCQZVKMD-UHFFFAOYSA-N |
M.W : | 164.20 | Pubchem ID : | 138552 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.98 |
TPSA : | 37.3 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) : | -5.08 cm/s |
Log Po/w (iLOGP) : | 1.89 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 2.51 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 2.19 |
Consensus Log Po/w : | 2.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.07 |
Solubility : | 0.14 mg/ml ; 0.000855 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.58 |
Solubility : | 0.0429 mg/ml ; 0.000262 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.58 |
Solubility : | 0.427 mg/ml ; 0.0026 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | 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 |
---|---|---|
100% | Stage #1: With magnesium In tetrahydrofuran at 50 - 60℃; Stage #2: for 0.666667 h; Stage #3: With hydrogenchloride In tetrahydrofuran; water |
Intermediate C. Method A: 3-Isopropylbenzoic acid (C-a). To a solution of l-bromo-3-isopropylbenzene (1.24 g, 6.23 mmol) in THF (18 ml) was added magnesium wire (0.151 g, 1 eq.). The mixture was heated to 50 to 600C until the magnesium was dissolved. To this solution was added an excess of solid CO2 and after 40 min the reaction mixture was acidified with IM aq. HCl. The product was extracted into DCM, the organic layer was dried over MgSO4 and evaporated, yielding the target product (1.07 g <n="127"/>(quantitative)). 1H-NMR (CDCl3) δ (ppm) 8.00 (s, IH), 7.95 (d, IH), 7.49 (d, IH), 7.41 (t, IH), 3.00 (m, IH), 1.30 (d, 6H). |
92% | Stage #1: With tert.-butyl lithium In diethyl ether; pentane at -78℃; for 0.166667 h; Stage #3: With hydrogenchloride In diethyl ether; water; pentane |
Method 72; 3-Isopropylbenzoic acid; A solution of l-bromo-3-isopropylbenzene (500 mg, 2.51 mmol) in pentane/ether (1:1; 8 ml) was treated with t-butyllithium (1.7 M in pentane, 3.0 ml) at -78 °C. The mixture was stirred at -78 0C for 10 min and then CO2 (g) was bubbled into the mixture for several minutes. The reaction was quenched with 10percent HCl and extracted with EtOAc. The organic layer was dried with NaCl (sat) then Na2SO4 (s). The solvents were removed under reduced pressure to give a white solid (379 mg, 92percent); m/z 166. |