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CAS No. : | 180081-10-1 | MDL No. : | MFCD13195344 |
Formula : | C15H24N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VAEAYMRALDLXDJ-UHFFFAOYSA-N |
M.W : | 264.36 | Pubchem ID : | 22981167 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.53 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 78.67 |
TPSA : | 64.35 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 2.86 |
Log Po/w (XLOGP3) : | 3.08 |
Log Po/w (WLOGP) : | 3.08 |
Log Po/w (MLOGP) : | 2.59 |
Log Po/w (SILICOS-IT) : | 2.2 |
Consensus Log Po/w : | 2.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.26 |
Solubility : | 0.146 mg/ml ; 0.000553 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.1 |
Solubility : | 0.0211 mg/ml ; 0.0000797 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0159 mg/ml ; 0.0000603 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.13 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
83% | With ammonium formate In ethanol | G-3; tert-Butyl 2-methyl-2-(4-aminophenyl)propylcarbamate To a refluxing solution of tert-butyl 2-methyl-2-(4-nitrophenyl)propylcarbamate (725 mg, 2.5 mmol) and ammonium formate (700 mg, 10.9 mmol) in EtOH (25 mL) was added Pd-5percent wt on carbon (400 mg). The mixture was refluxed for 1 h, cooled and filtered through Celite. The filtrate was concentrated to give tert-butyl 2-methyl-2-(4-aminophenyl)propylcarbamate (G-3) (550 mg, 83percent), which was used without further purification. 1H NMR (400 MHz, DMSO-d6) δ 6.99 (d, J=8.5 Hz, 2H), 6.49 (d, J=8.6 Hz, 2H), 4.85 (s, 2H), 3.01 (d, J=6.3 Hz, 2H), 1.36 (s, 9H), 1.12 (s, 6H); HPLC ret. time 2.02 min, 10-99percent CH3CN, 5 min run; ESI-MS 265.2 m/z (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With 5%-palladium/activated carbon; ammonium formate In ethanol for 1 h; Reflux | To a refluxing solution of tert-butyl 2-methyl-2-(4-nitrophenyl)propylcarbamate (725 mg, 2.5 mmol) and ammonium formate (700 mg, 10.9 mmol) in EtOH (25 mL) was added Pd-5percent wt on carbon (400 mg). The mixture was refluxed for 1 h, cooled and filtered through Celite. The filtrate was concentrated to give tert-butyl 2-methyl-2-(4-aminophenyl)propylcarbamate (G-3) (550 mg, 83percent), which was used without further purification. 1H NMR (400 MHz, DMSO-d6) δ 6.99 (d, J=8.5 Hz, 2H), 6.49 (d, J=8.6 Hz, 2H), 4.85 (s, 2H), 3.01 (d, J=6.3 Hz, 2H), 1.36 (s, 9H), 1.12 (s, 6H); HPLC ret. time 2.02 min, 10-99percent CH3CN, 5 min run; ESI-MS 265.2 m/z (MH+). |
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