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CAS No. : | 86-86-2 | MDL No. : | MFCD00004047 |
Formula : | C12H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XFNJVKMNNVCYEK-UHFFFAOYSA-N |
M.W : | 185.22 | Pubchem ID : | 6861 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.63 |
TPSA : | 43.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | 1.59 |
Log Po/w (WLOGP) : | 1.87 |
Log Po/w (MLOGP) : | 2.24 |
Log Po/w (SILICOS-IT) : | 2.45 |
Consensus Log Po/w : | 1.91 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.76 mg/ml ; 0.00411 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.11 |
Solubility : | 1.45 mg/ml ; 0.00783 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.07 |
Solubility : | 0.0158 mg/ml ; 0.0000855 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
72% | With ammonium hydroxide In tetrahydrofuran at 0 - 20℃; for 0.166667 h; | 1-naphthaleneacetic acid (93.5 mg, 0.50 mmol) was added to methylene chloride (0.8 mL)And a catalytic amount of DMF were added and while stirring,Further oxalyl chloride (135.6 mg, 1.00 mmol, 2.00 eq.) Was added dropwise,Followed by stirring at room temperature for 15 minutes. After concentrating the resulting solution under vacuum,Was dissolved in tetrahydrofuran (0.8 mL).Ammonia water (28percent, 450.4 mg, 7.50 mmol, 15.0 eq.) At 0 ° C. was added to the solution,It was then stirred at room temperature for 10 minutes. After concentrating the resulting solution under vacuum,Silica gel column chromatography (chloroform / methanol(10/1, Rf = 0.50)) to obtain the target substance (Y-015) as a white solid (yield 72percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Stage #1: With thionyl chloride In dichloromethane at 0℃; for 2 h; Stage #2: With ammonium hydroxide In tetrahydrofuran at 0 - 20℃; |
To a solution of 2—(naphthalen-1—yl)acetic acid (1.50 g, 8.01 mmcl, 1.00 equiv.) in dry CH2C12 (10.0 mL, 0.801 H) was added thionyl chloride (6.73 mL, 92.6 rnmol, 11.5 equiv.) at 0 °C, then the reaction was refluxed for 2 h. The solvent was evaporated and the residue wasazeotroped with toluene (2 xlO.0 mL) . To the crude acyl chloride was added THF (30.0 mL) and NHsH2O (30.0 mL) under vigorous stirring at 0 °C. After the reaction mixture was stirred at room temperature for overnight, the solvent was removed. The residue was purified by column chromatography using with EtOAc:hexane (1 :2 (v/v)) to afford thetitle compound as a white solid (1.31 g, 7.07 mmcl, 88percent yield)NMR Spectroscopy: 1H NMR (700 MHz, (CD3)2S0, 25 °C, 5): 8.08 (d, J =8.3 Hz, 1H), 7.92 (d, J = 7.7 Hz, lH), 7.81 (d, J = 7.7 Hz, 1H), 7.56—7.49 (m, 3H), 7.45—7.41 (m, 2H), 6.99 (s, 1H), 3.86 (s, 2H). C NMR(175 MHz, (CD)2SO, 25 °C, 5): 172.1, 133.3, 132.9, 132.0, 128.3,127.8, 126.9, 125.9, 125.5, 125.5, 124.2. The 1H NMR data were in goodagreement with values reported in the literature (Tu, T. et al. 2012) |
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