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CAS No. : | 30314-45-5 | MDL No. : | MFCD03841175 |
Formula : | C11H13BrO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LFGBQDTUMQMUQJ-UHFFFAOYSA-N |
M.W : | 241.12 | Pubchem ID : | 12812080 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 58.5 |
TPSA : | 17.07 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) : | -5.15 cm/s |
Log Po/w (iLOGP) : | 2.62 |
Log Po/w (XLOGP3) : | 3.69 |
Log Po/w (WLOGP) : | 3.68 |
Log Po/w (MLOGP) : | 3.38 |
Log Po/w (SILICOS-IT) : | 3.56 |
Consensus Log Po/w : | 3.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.87 |
Solubility : | 0.0326 mg/ml ; 0.000135 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.74 |
Solubility : | 0.044 mg/ml ; 0.000182 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.42 |
Solubility : | 0.00927 mg/ml ; 0.0000385 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.3 |
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 |
---|---|---|
43% | Stage #1: With copper(I) bromide dimethylsulfide complex In tetrahydrofuran; pentane at -78℃; for 0.5 h; Inert atmosphere Stage #2: at -78℃; for 4 h; Inert atmosphere |
Compound 56 was prepared by a procedure similar to that of Daz-Valenzuela.7 To a suspension of copper bromide dimethyl sulfide complex (0.59 g, 2.87 mmol) in tetrahydrofuran (10 ml) at -78 °C, was added a soln. of tertbutyllithium (1.70 ml, 2.87 mmol, 1.7 M in pentane) and the mixture stirred for 30 min. A soln. of 4bromobenzoyl chloride (38) (0.7 g, 3.19 mmol) in tetrahydrofuran (3 ml) was added dropwise at -78 °C, and mixture stirred at -78 °C for a further 4 h. The soln. was quenched through the addition of sat. ammonium chloride (25 ml), extracted with ethyl acetate (3 × 25 ml), dried over anhydrous magnesium sulfate, filtered and the solvent removed in vacuo. Purification by distillation at reduced pressure (bp 140-150 °C/15 Torr) afforded 56 as a colourless oil (0.30 g, 1.24 mmol, 43percent). Rf = 0.60 (hexane:ethyl acetate, 19:1); 1H NMR (400MHz; CDCl3) δH 1.34 (9H, s, C(CH3)3), 7.53-7.58 (2H, m, H-2', H-3', H5', H6'); 13C NMR (100MHz, CDCl3) δC 27.9 (CH3), 44.1 (C), 125.6 (C), 129.6 (CH), 131.2 (CH), 137.0 (C) and 207.7 (C). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.4 g | With silica gel; pyridinium chlorochromate In dichloromethane at 20℃; for 4 h; | Step 2: To a solution of l-(4-bromophenyl)-2,2-dimethylpropan-l-ol (3.8 g, 15.7 mmol) in CH2C12 (20 ml) was added a homogeneous mixture of PCC (12 g) and silica gel (12 g). The mixture was stirred at room temperature for 4 h. Filtration of the reaction mixture through a short silica pad with excess CH2CI2 provided (4-bromophenyl)(t-butyl)methanone (3.4 g). |
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