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CAS No. : | 445303-10-6 | MDL No. : | MFCD09972177 |
Formula : | C13H18BClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UUZLARBBTZODKC-UHFFFAOYSA-N |
M.W : | 252.55 | Pubchem ID : | 23445107 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.54 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.89 |
TPSA : | 18.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.07 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.9 |
Log Po/w (WLOGP) : | 2.95 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 2.96 |
Consensus Log Po/w : | 2.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.06 |
Solubility : | 0.0221 mg/ml ; 0.0000875 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.99 |
Solubility : | 0.0261 mg/ml ; 0.000103 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.0 |
Solubility : | 0.0025 mg/ml ; 0.00000991 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.81 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | 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 |
---|---|---|
73% | With pyridine; cesium fluoride; In dimethyl sulfoxide; at 105℃; for 2h;Inert atmosphere; Schlenk technique; | General procedure: An oven-dried Schlenk tube, containing a Teflon-coated magnetic stir bar was charged with CsF (228 mg, 1.5 mmol, 3 equiv) and bispinacolatodiboron (254 mg, 1 mmol, 2 equiv). Under an argon atmosphere, freshly distilled DMSO (0.4 mL), the appropriate aryl iodide (0.5mmol), and pyridine (0.4 to 1 equiv) were added successively. The reaction mixture was heated to 105 C and stirred for 2 h under argon. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 80℃; for 5h;Inert atmosphere; | A degassed mixture of 4-bromo-2-chloro-l-methylbenzene (12.0 g, 58.4 mmol, Aldrich), KOAc (17.2 g, 175 mmol), bis(pinacolato)diboron (16.3 g, 64.2 mmol), and PdCl2(dppf)-CH2Cl2 adduct (2.39 g, 2.92 mmol) in dioxane (120 mL) was heated to 80 C for 5 hours. Upon cooling to room temperature, the reaction mixture was diluted with EtOAc, filtered and concentrated. The product was purified via flash chromatography, eluting with a gradient of 0-5% EtOAc in hexanes to afford the product as an off-white solid (12.2 g, 82%). LCMS calculated for Ci3Hi9BC102 (M+H)+: m/z = 253.1, found: 253.0. |
80% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 75℃; | A degassed mixture of <strong>[89794-02-5]4-bromo-2-chloro-1-methylbenzene</strong> (12.0 g, 58.4 mmol, Aldrich), potassium acetate (17.2 g, 175 mmol), bis(pinacolato)diboron (16.3 g, 64.2 mmol), and PdCl2(dppf)-CH2Cl2 adduct (1.91 g, 2.34 mmol) in dioxane (120 mL) was heated at 75 C. overnight. After cooling to room temperature, the reaction mixture was diluted with EtOAc, filtered, and solvent was removed in vacuo. Purification via flash chromatography, eluting with a gradient of 0-5% EtOAc in hexanes, afforded product as a white solid (11.7 g, 80%). LCMS for C13H19BClO2 (M+H)+: calculated m/z=253.1; found 253.0. |
79.6% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 75℃; | [1417] A degassed mixture of <strong>[89794-02-5]4-bromo-2-chloro-1-methylbenzene</strong> (12.0 g, 58.4 mmol, Aldrich), potassium acetate (17.2 g, 175 mmol), bis(pinacolato)diboron (16.3 g, 64.2 mmol), and PdCl2(dppf)-CH2Cl2 adduct (1.91 g, 2.34 mmol) in dioxane (120 mL) was heated at 75C. overnight. After cooling to room temperature, the reaction mixture was diluted with EtOAc, filtered, and the solvent was removed in vacuo. Purification via flash chromatography, eluting with a gradient of 0-5% EtOAc in hexanes, afforded product as a white solid (11.7 g, 79.6%). LCMS for C13H19BClO2 (M+H)+: calculated m/z=253.1; found 253.0. |