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CAS No. : | 129747-52-0 | MDL No. : | MFCD11848097 |
Formula : | C8H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UXSXEOUOALNTGR-UHFFFAOYSA-N |
M.W : | 167.16 | Pubchem ID : | 15279859 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.64 |
TPSA : | 59.42 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.45 cm/s |
Log Po/w (iLOGP) : | 1.62 |
Log Po/w (XLOGP3) : | -0.18 |
Log Po/w (WLOGP) : | 0.21 |
Log Po/w (MLOGP) : | -0.19 |
Log Po/w (SILICOS-IT) : | 1.04 |
Consensus Log Po/w : | 0.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.94 |
Solubility : | 19.4 mg/ml ; 0.116 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.61 |
Solubility : | 40.8 mg/ml ; 0.244 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.92 |
Solubility : | 1.99 mg/ml ; 0.0119 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
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 |
---|---|---|
71% | With Dess-Martin periodane In dichloromethane for 16 h; | To a solution of the alcohol (655 mg, 3.92 mmol.) in DCM (7 mL) was added Dess-Martin periodinane (3.3 g, 7.84 mmol.). Stirred for 16h, then diethyl ether was added. The reaction was concentrated, and then partitioned between diethyl ether and a solution of sodium thiosulfate (6.8 g, 43.12 mmol.) in saturated NaHCO3 (50 mL). The aqueous layer was extracted using diethyl ether (2.x.). The combined organic extracts were dried with MgSO4 and concentrated. The crude product was purified by column chromatography to yield 6 (460 mg, 2.78 mmol, 71percent). 1H-NMR (DMSO-d6): δ=10.03 (s, 1H), 8.33 (d, J=8Hz, 1H), 8.25 (dd, J=8 Hz+8 Hz, 1H), 8.15 (d, J=8 Hz, 1H), 3.95 (s, 3H). Calculated mass=165.1, [M]+=165. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | at 80℃; for 16 h; | To a solution of (5-bromopyridin-3-yl) methanol (1.8 g, 9.57 mmol) in methanol (50 mL) was added Pd(dppf)Cl2(700 mg, 0.96 mmol) and triethylamine (6.5 mL). The reaction was stirred for 16 h at 80°C under CO atmosphere (20 atm). The mixture was concentrated and applied onto a silica gel column with ethyl acetate/petroleum ether (1 : 1). This resulted in 1.2 g (75percent) of the title compound as a solid. LC-MS (ESI, m/z): [M+H]+= 168.2. |
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