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CAS No. : | 17945-79-8 | MDL No. : | MFCD12828284 |
Formula : | C9H13NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QYSOMFUUWROROT-UHFFFAOYSA-N |
M.W : | 151.21 | Pubchem ID : | 23273466 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.79 |
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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 1.77 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 0.87 |
Log Po/w (SILICOS-IT) : | 2.16 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.46 |
Solubility : | 5.26 mg/ml ; 0.0348 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.14 |
Solubility : | 11.0 mg/ml ; 0.0726 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.05 |
Solubility : | 0.134 mg/ml ; 0.000889 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: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-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 |
---|---|---|
88% | With palladium hydroxide 10 wt. % on activated carbon; hydrogen In ethanol | A 0.23 M solution of 4-(2-pyridyl)-but-3-yn-1-ol (0.4 g, 2.72 mmol) in EtOH (12 mL)was passed through the H-Cube® hydrogenator flow reactor provided with 10percent Pd(OH)2 cartridge (flow rate: 1.0 mL/min; P = 1.0 bar, T = 25°C). The outcoming solution was concentrated to dryness, leading to the title compound (0.36 g, 88percent), which was used in the next step without any further purification. R = 1.11 mm. MS (ESI) mlz: 152 [M-H], 174 [M-Na].‘H NMR (DMSO-d6): ö = 8.49—8.43 (m, 2H), 7.68 (td, 1H, J= 7.6, 1.9 Hz), 7.23 (d, 1H, J 7.6Hz), 7.18 (ddd, 1H, J= 7.6, 5.4, 1.9 Hz), 3.40 (t, 2H, J= 6.6 Hz), 2.71 (t, 2H, J= 6.6 Hz), 1.74—1.63 (m, 2H), 1.50—1.39 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.14 g | With lithium aluminium tetrahydride In diethyl ether at 5 - 20℃; for 5 h; Inert atmosphere | In a nitrogen atmosphere, aluminum lithium hydride (0.90 g, 23.7 mmol) and dry ether (20 mL) were put in a 200-mL flask, and stirred at 5° C. in an iced water bath. A dry ether (10 mL) solution of the crude product of methyl 4-(2-pyridyl)butyrate (5.17 g, 28.8 mmol) was dropwise added thereto at 10° C. or lower, and stirred at the same temperature for 2 hours. Further, this was heated up to room temperature and stirred for 3 hours. A saturated aqueous Rochelle salt solution (100 mL) and ether (20 mL) were added thereto, stirred overnight, and the organic layer was separated. The aqueous layer was extracted with ether (100 mL), and the combined organic layers were washed with 20percent saline water (100 mL), dried with sodium sulfate and concentrated to give a crude product (3.98 g). This was distilled under reduced pressure to give 2.14 g (2-stage yield 44.8percent, purity 95.8percent) of 2-pyridine-butanol. |
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