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CAS No. : | 31465-36-8 | MDL No. : | MFCD00044105 |
Formula : | C13H13NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VTYZDTAGEMAJMM-UHFFFAOYSA-N |
M.W : | 215.25 | Pubchem ID : | 101402 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.85 |
TPSA : | 44.48 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 2.44 |
Log Po/w (XLOGP3) : | 2.01 |
Log Po/w (WLOGP) : | 3.08 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 2.32 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.8 |
Solubility : | 0.343 mg/ml ; 0.00159 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.578 mg/ml ; 0.00268 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.43 |
Solubility : | 0.008 mg/ml ; 0.0000372 mol/l |
Class : | Moderately soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
100% | With hydrogen In ethyl acetate for 18 h; | Step 2. 4-(4-Methoxyphenoxy)aniline To a solution of 1-methoxy-4-(4-nitrophenoxy)benzene (12.0 g, 49 mmol) in EtOAc (250 mL) was added 5percent Pt/C (1.5 g) and the resulting slurry was shaken under a H2 atmosphere (50 psi) for 18 h. The reaction mixture was filtered through a pad of Celite.(R). with the aid of EtOAc and concentrated in vacuo to give an oil which slowly solidified (10.6 g, 100percent): 1H-NMR (CDCl3) δ 3.54 (br s, 2H), 3.78 (s, 3H), 6.65 (d, J=8.8 Hz, 2H), 6.79-6.92 (m, 6H); EI-MS m/z 215 (M+). |
100% | With hydrogen In ethyl acetate for 18 h; | To a solution of 1-methoxy-4-(4-nitrophenoxy)benzene (12.0 g, 49 mmol) in EtOAc (250 mL) was added 5percent Pt/C (1.5 g) and the resulting slurry was shaken under a H2 atmosphere (50 psi) for 18 h. The reaction mixture was filtered through a pad of Celite with the aid of EtOAc and concentrated in vacuo to give an oil which slowly solidified (10.6 g, 100percent): 1H-NMR (CDCl3) ? 3.54 (br s, 2H), 3.78 (s, 3H), 6.65 (d, J=8.8 Hz, 2H), 6.79-6.92 (m, 6H); EI-MSm/z 215 (M+). |
100% | With hydrogen In ethyl acetate for 18 h; | Step 2. 4-(4-Methoxyphenoxy)aniline; To a solution of 1-methoxy-4-(4-nitrophenoxy)benzene (12.0 g, 49 mmol) in EtOAc (250 mL) was added 5percent Pt/C (1.5 g) and the resulting slurry was shaken under a H2 atmosphere (50 psi) for 18 h. The reaction mixture was filtered through a pad of Celite.(R). with the aid of EtOAc and concentrated in vacuo to give an oil which slowly solidified (10.6 g, 100percent): 1H-NMR (CDCl3) δ 3.54 (br s, 2H), 3.78 (s, 3H), 6.65 (d, J=8.8 Hz, 2H), 6.79-6.92 (m, 6H); EI-MS m/z 215 (M+). |
100% | With hydrogen In ethyl acetate for 18 h; | Step 2. 4-(4-Methoxyphenoxy)aniline; To a solution of 1-methoxy-4-(4-nitrophenoxy)benzene (12.0 g, 49 mmol) in EtOAc (250 mL) was added 5percent Pt/C (1.5 g) and the resulting slurry was shaken under a H2 atmosphere (50 psi) for 18 h. The reaction mixture was filtered through a pad of Celite.(R). with the aid of EtOAc and concentrated in vacuo to give an oil which slowly solidified (10.6 g, 100percent): 1H-NMR (CDCl3) δ 3.54 (br s, 2H), 3.78 (s, 3H), 6.65 (d, J=8.8 Hz, 2H), 6.79-6.92 (m, 6H); EI-MS m/z 215 (M+). |
100% | With hydrogen In ethyl acetate for 18 h; | Step 2. 4-(4-Methoxyphenoxy)aniline To a solution of 1-methoxy-4-(4-nitrophenoxy)benzene (12.0 g, 49 mmol) in EtOAc (250 mL) was added 5percent Pt/C (1.5 g) and the resulting slurry was shaken under a H2 atmosphere (50 psi) for 18 h. The reaction mixture was filtered through a pad of Celite.(R). with the aid of EtOAc and concentrated in vacuo to give an oil which slowly solidified (10.6 g, 100percent): 1H-NMR (CDCl3) δ 3.54 (br s, 2H), 3.78 (s, 3H), 6.65 (d, J=8.8 Hz, 2H), 6.79-6.92 (m, 6H); EI-MS m/z 215 (M+). |
100% | With hydrogen In ethyl acetate for 18 h; | Step 2. 4-(4-Methoxyphenoxy)aniline To a solution of 1-methoxy-4-(4-nitrophenoxy)benzene (12.0 g, 49 mmol) in EtOAc (250 mL) was added 5percent Pt/C (1.5 g) and the resulting slurry was shaken under a H2 atmosphere (50 psi) for 18 h. The reaction mixture was filtered through a pad of Celite.(R). with the aid of EtOAc and concentrated in vacuo to give an oil which slowly solidified (10.6 g, 100percent): 1H-NMR (CDCl3) δ 3.54 (br s, 2H), 3.78 (s, 3H), 6.65 (d, J 8.8 Hz, 2H), 6.79-6.92 (m, 6H); EI-MS m/z 215 (M+). |
100% | With hydrogen In ethyl acetate for 18 h; | To a solution of 1-methoxy-4-(4-nitrophenoxy)benzene (12.0 g, 49 mmol) in EtOAc (250 mL) was added 5percent Pt/C (1.5 g) and the resulting slurry was shaken under a H2 atmosphere (50 psi) for 18 h. The reaction mixture was filtered through a pad of Celite.(R). with the aid of EtOAc and concentrated in vacuo to give an oil which slowly solidified (10.6 g, 100percent): 1H-NMR (CDCl3) δ 3.54 (br s, 2H), 3.78 (s, 3H), 6.65 (d, J=8.8 Hz, 2H), 6.79-6.92 (m, 6H); EI-MSm/z 215 (M+). |
73% | at 90℃; for 0.333333 h; | General procedure: To a solution of 2{1,1}(2.90 g, 10.2 mmol) in AcOH (15 mL) was added Fe powder (2.86 g, 51.0 mmol) and the mixture was heated at 90 °C for 20 min. Then the reaction mixture was cooled to rt and poured into ice water followed by neutralization with saturated NaHCO3 solution. The precipitated solid was separated by filtration through a Celite bed which was repeatedly washed with EtOAc (4 x 10 mL). The organic layer was pooled, washed with brine (50 mL), dried (Na2SO4) and concentrated to obtain a residue. Crystallization of the residue from EtOAc-Hexanes furnished the pure products 3{1,1} as a white solid (1.8 g, 70percent). |
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