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CAS No. : | 138487-20-4 | MDL No. : | MFCD12808175 |
Formula : | C9H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GTWACVFJDRATJU-UHFFFAOYSA-N |
M.W : | 147.17 | Pubchem ID : | 10582917 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.95 |
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) : | -6.62 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | 0.9 |
Log Po/w (MLOGP) : | 0.78 |
Log Po/w (SILICOS-IT) : | 1.83 |
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) : | -1.61 |
Solubility : | 3.64 mg/ml ; 0.0247 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.1 |
Solubility : | 11.8 mg/ml ; 0.0799 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.32 |
Solubility : | 0.703 mg/ml ; 0.00478 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
89% | With palladium 10% on activated carbon; hydrogen In ethanol | A solution of 4-(3-pyridyl)-but-3-yn-1-ol (0.32 g, 2.2 mmol) in EtOH (44 mL) was passed through the H-Cube® hydrogenator flow reactor provided with a 10percent Pd/C cartridge (flow rate: 1.0 mL/min; P = 1.0 bar; T = 3 5°C). The outcoming solution was concentrated to dryness giving an oily residue (0.31 g). Purification by typical silica gel flash chromatography(CH2C12/MeOH, 95:5), afforded the pure title compound (0.294 g, 89percent), as a colorless liquid. R = 1.16 mm. MS (ESI) m/z: 152 [M-H]. ‘H NMR (DMSO-d6): ö 8.43 (m, 1H), 8.38 (dd, 1H, J= 4.8, 1.5 Hz), 7.61 (dt, 1H, J= 7.8, 2.1 Hz), 7.30 (dd, 1H, J= 7.8, 4.8 Hz), 4.37 (t, 1H, J= 5.2 Hz), 3.41 (q, 2H, J= 5.2 Hz), 2.59 (t, 2H, J= 7.7 Hz), 1.64-1.55 (m, 2H), 1.47-1.38 (m, 2H). |
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