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CAS No. : | 2875-79-8 | MDL No. : | MFCD02585208 |
Formula : | C16H13N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FYSIBSOBMCDYHZ-UHFFFAOYSA-N |
M.W : | 263.29 | Pubchem ID : | 661299 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 78.04 |
TPSA : | 38.13 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.53 |
Log Po/w (XLOGP3) : | 3.02 |
Log Po/w (WLOGP) : | 3.69 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 1.55 |
Consensus Log Po/w : | 2.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.74 |
Solubility : | 0.0479 mg/ml ; 0.000182 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.49 |
Solubility : | 0.086 mg/ml ; 0.000327 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.73 |
Solubility : | 0.00489 mg/ml ; 0.0000186 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.43 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | 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 |
---|---|---|
84% | Stage #2: With sulfuric acid In tetrahydrofuran; hexane; water; toluene at 5 - 25℃; for 1 h; |
Example 1 - Preparation of Amide-Method A(R) The following procedures can be operated on either the racemic or the enantiopure starting butyn-2-ol. To a stirred solution of sulfuric acid (cone, 40//L) in THF (24OmL) were sequentially added (R)-3 butyn-2-ol (40g, 0.57 mol) and then hexamethyldisilazane (49.6g, 0.31 mol) at room temperature. The solution was refluxed for 3-4 hours and then slowly cooled to -4O0C. The resulting mixture was slowly charged in hexyllithium (2.5M in hexane, 249 mL, 0.62 mol) while maintaining the temperature at -40 0C. This solution and a solution of diphenylcarbamylimidazole (180 g, 0,68 mol) in a mixed solvent of THF (1088mL) and toluene (435 mL) were mixed using pumps through a chilled static mixer and directly quenched into 5N sulfuric acid (56OmL, -50C). The quenched solution was warmed to 250C and stirred for 1 hour. The organic layer was separated, washed with 5N sulfuric acid (80 mL) and then twice with 10percent brine (20OmL each EPO <DP n="29"/>time). The pH of the final brine wash was adjusted to 5-7 with a 5percent NaHCO3 solution. The organic layer was then distilled and replaced with toluene (440 ml_). The toluene solution was added to heptane (40OmL) at 850C, cooled slowly to 2O0C and filtered. The filtered cake was washed with a mixed solution of toluene (8OmL) and heptane (SOmL). Ths cake was then dried in a vacuum oven at 50GC to afford the title compound in 84percent molar yield (120.6g, purity 99percent). Mp 1050C.1H NMR (400MHz, DMSO-d6) δ 1.04 (d, J=6.4Hz, 3H), δ 4.27 (dq, J=5.6 Hz, 6.4Hz, 1H), δ 5.49 (d, J = 5.6 Hz, 1H), δ 7.2-7.5 (m, 10H); 13C NMR (DMSO-d6) δ 23.7, 56.3, 76.9, 96.4, 126.8, 127.0, 128.5, 129.2, 129.4, 129.6, 141.5, 142.2, 152.9. |
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