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CAS No. : | 106418-67-1 | MDL No. : | MFCD00061112 |
Formula : | C16H25Br | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWTGVSCSSDYINB-UHFFFAOYSA-N |
M.W : | 297.27 g/mol | Pubchem ID : | 13757384 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 82.37 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -2.66 cm/s |
Log Po/w (iLOGP) : | 4.32 |
Log Po/w (XLOGP3) : | 7.68 |
Log Po/w (WLOGP) : | 6.13 |
Log Po/w (MLOGP) : | 5.81 |
Log Po/w (SILICOS-IT) : | 6.29 |
Consensus Log Po/w : | 6.05 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.19 |
Solubility : | 0.000193 mg/ml ; 0.000000648 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -7.52 |
Solubility : | 0.00000896 mg/ml ; 0.0000000301 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.27 |
Solubility : | 0.000016 mg/ml ; 0.0000000537 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.05 |
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: |
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* 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 |
---|---|---|
40% | With hydrazine hydrate; potassium hydroxide In octanol at 135℃; for 1.75 h; | The product was obtained using a Wolff–Kishner reaction to reduce 1-(4-bromophenyl)decan-1-one 7. 1-(4-Bromophenyl)decan-1-one 7 (1.3g, 4.2mmol), hydrazine monohydrate (1.2mL, 16mmol) and KOH (1.8g, 32mmol) were dissolved in 25mL of 1-octanol to yield a green suspension in a two-necked 50mL flask. The reaction mixture was stirred at reflux at 135°C for 2h to give an almost colorless solution. The reaction mixture was then cooled to room temperature and diluted with ether (50mL), washed with 1N aqueous HCl (50mL), 2N aqueous HCl (20mL), brine (2 times, 30mL), dried over MgSO4, filtered, concentrated in vacuo. 1-Octanol was removed by vacuum distillation to yield about 2.7g of the crude product. The product was purified using column chromatography with heptane as eluent. Yield 40percent. Colorless oil. Rf=0.61 (100percent heptane). 1H NMR (500MHz, CDCl3) δ 7.37 (d, J=8.3, 2H), 7.03 (d, J=8.1, 2H), 2.54 (t, J=7.7, 2H), 1.60–1.54 (m, 2H), 1.28–1.25 (m, 14H), 0.88 (t, J=6.8, 3H).13C NMR (50MHz, CDCl3) δ 142.05, 131.46, 130.37, 119.47, 35.59, 32.14, 31.56, 29.85, 29.82, 29.71, 29.57, 29.43, 22.93, 14.34. MS (APPI): m/z 296.2 [M+]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97 mg | With [((Me)NN2)NiCl]; isopropyl alcohol; sodium iodide; sodium hydroxide In 1,4-dioxane; isopropyl alcohol at 80℃; for 24 h; Inert atmosphere | General procedure: To a solution of NaOH (32 mg, 0.8 mmol, 1.6 equiv), catalyst 1 (8.4mg, 0.025 mmol, 5 molpercent), NaI (37 mg, 0.25 mmol, 0.5 equiv), and i-PrOH (76 μL, 1 mmol, 2 equiv) in dry 1,4-dioxane (2.4 mL), were added alkyl halide (0.5 mmol) and the alkyl-(9-BBN) (1.6 mL, 0.8mmol, 1.6 equiv) under a N2 atmosphere. The mixture was stirred at 80 °C for 24 h. The solution was diluted in Et2O (10 mL), filtered on a short pad of silica, washed with Et2O (3 × 10 mL), and concentrated to dryness under reduced pressure. The residue was purified with a flash purification system to give the coupling product (Tables 1 and 2). |
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