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CAS No. : | 198904-84-6 | MDL No. : | MFCD09701469 |
Formula : | C17H19N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 297.35 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.24 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 86.87 |
TPSA : | 63.58 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 2.97 |
Log Po/w (XLOGP3) : | 3.15 |
Log Po/w (WLOGP) : | 3.61 |
Log Po/w (MLOGP) : | 2.08 |
Log Po/w (SILICOS-IT) : | 3.26 |
Consensus Log Po/w : | 3.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.0627 mg/ml ; 0.000211 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.16 |
Solubility : | 0.0208 mg/ml ; 0.00007 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.58 |
Solubility : | 0.000788 mg/ml ; 0.00000265 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.86 |
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 |
---|---|---|
93.2% | With sodium hydroxide In tetrahydrofuran; 4-(pyridin-2-yl)benzaldehyde hydrazone | EXAMPLE 6 Production of N-(tert-butoxycarbonyl)-N'-[4-(pyridin-2-yl)phenylmethylidene]hydrazine In a 100 ml four neck flask were placed 4-(pyridin-2-yl)benzaldehyde hydrazone (2.2 g, 12.0 mmol) obtained in Example 4, THF (50 ml) and 0.5M aqueous sodium hydroxide solution (10 ml), and a solution of di-tert-butyl dicarbonate (5.2 g, 23.8 mmol) in THF (5 ml) was added dropwise at 30° C. over 20 minutes with stirring. The mixture was heated to 55-60° C. and vigorously stirred for 3 hours. The reaction mixture was analyzed by HPLC. As a result, N-(tert-butoxycarbonyl)-N'-[4-(pyridin-2-yl)phenylmethylidene]hydrazine was confirmed to have been produced in a 93.2percent yield. The reaction mixture was concentrated under reduced pressure, and the crystalline residue was washed with a small amount of cold methanol and recrystallized from toluene to give N-(tert-butoxycarbonyl)-N'-[4-(pyridin-2-yl)phenylmethylidene]hydrazine (yield 2.1 g). Various spectrum data of the obtained N-(tert-butoxycarbonyl)-N'-[4-(pyridin-2-yl)phenylmethylidene]hydrazine are shown in the following. melting point:169.2-171.5° C.; IR(XBr)cm-1: 3308, 1712, 1612, 1586, 1528, 1510, 1468, 1434, 1394, 1360, 1310, 1246, 1158, 780. 1 H-NMR(CDCl3, ppm) δ: 1.55(s,9H), 7.24(m,1H), 7.75(m,2H), 7.78(d,2H), 7.87(s,1H), 8.00(d,2H), 8.16(s,1H), 8.70(m,1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91.1% | for 4 h; Heating / reflux | Synthesis of tert-butyl 2-(4-(pyridin-2-yl)benzylidene)hydrazinecarboxylate (XII, Y1a = H).; A mixture of 4-(pyridin-2-yl)benzaldehyde X (17.7 g, 96.6 mmol) and tert-butyl carbazate (12.2 g, 92.3 mmol) in ethanol (125 mL) was kept at reflux under nitrogen for 4 hours (hrs). The reaction mixture was cooled to 40°C and ice (60 g) was added, The resulting mixture was stirred for 20 minutes (min). The precipitate was collected by filtration, washed with water and dried in a vacuum oven (60 °C) to give the product XII, wherein Y1a = H (25.0 g, 91.1 percent). |
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