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CAS No. : | 118289-16-0 | MDL No. : | MFCD04039313 |
Formula : | C6H6BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IQNUGAFIKDRYRP-UHFFFAOYSA-N |
M.W : | 188.02 | Pubchem ID : | 14512957 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.06 |
TPSA : | 33.12 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) : | -6.74 cm/s |
Log Po/w (iLOGP) : | 1.5 |
Log Po/w (XLOGP3) : | 0.99 |
Log Po/w (WLOGP) : | 1.18 |
Log Po/w (MLOGP) : | 0.65 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.06 |
Solubility : | 1.65 mg/ml ; 0.00877 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.27 |
Solubility : | 10.0 mg/ml ; 0.0532 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.368 mg/ml ; 0.00196 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
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 |
---|---|---|
75.21% | With boron trifluoride diethyl etherate In tetrahydrofuran at 0 - 20℃; for 3 h; | To a solution of 215.1 (2g, 9.9mmol, l .Oeq) in tetrahydrofuran (30mL) at 0°C, boron trifluoride etherate (4.18g, 29.7mmol, 3.0eq) was added dropwise. Reaction mixture was stirred at room temperature for 3h. After completion of reaction, reaction mixture was transferred in ice-water and product was extracted with ethyl acetate. Organic layer was combined, washed with brine solution, dried over sodium sulphate and concentrated under reduced pressure to obtain 1.1 (1.4g, 75.21percent). MS(ES): m/z 189.65 [M]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With sodium tetrahydroborate In methanol at 0 - 20℃; for 1 h; Inert atmosphere | To a solution of 2-bromopyridine-4-carbaldehyde (20 g, 107.52 mmol) in MeOH (150 mL) was added portion wise sodium borohydride (12.0 g, 322.56 mmol) at 0° C. under inert atmosphere. The mixture was stirred at RT for 1 h. Saturated NH4Cl solution was added followed by extraction with EtOAc (3*200 mL). The combined organic layers were dried (Na2SO4) and evaporated in vacuo to obtain i (18.0 g, 90percent). 1H NMR (DMSO-d6, 400 MHz): δ 8.30 (d, J=4.8 Hz, 1H), 7.54 (s, 1H), 7.35 (d, J=4.8 Hz, 1H), 5.55 (t, J=6.0 Hz, 1H) and 4.53-4.54 (d, J=5.6 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With phosphorus tribromide In toluene at 0 - 100℃; for 0.5 h; Inert atmosphere | To the solution of i (18 g, 95.74 mmol) in toluene (180 mL) was added dropwise phosphorous tribromide (13.4 mL, 143.62 mmol) at 0° C. under inert atmosphere. The mixture was heated at 100° C. for 30 min. The reaction was cooled at 0° C. and NaHCO3 solution added followed by extraction with EtOAc (2*500 mL). The combined organic layer were dried (Na2SO4) and evaporated in vacuo. The residue was purified over silica eluting with 15percent EtOAc:Hexane to obtain ii (12.0 g, 50percent). 1H NMR (CDCl3, 400 MHz): δ 8.35 (d, J=4.8 Hz, 1H), 7.51 (s, 1H), 7.26 (d, J=6.0 Hz, 1H) and 4.34 (s, 2H). MS 251.80 [M+H]+. |
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