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CAS No. : | 129397-83-7 | MDL No. : | MFCD00235941 |
Formula : | C24H23NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SJGBJASOHDROCR-SFHVURJKSA-N |
M.W : | 373.44 g/mol | Pubchem ID : | 7019531 |
Synonyms : |
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.21 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 109.05 |
TPSA : | 58.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.45 cm/s |
Log Po/w (iLOGP) : | 3.39 |
Log Po/w (XLOGP3) : | 4.4 |
Log Po/w (WLOGP) : | 4.13 |
Log Po/w (MLOGP) : | 3.51 |
Log Po/w (SILICOS-IT) : | 4.5 |
Consensus Log Po/w : | 3.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.88 |
Solubility : | 0.00498 mg/ml ; 0.0000133 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.35 |
Solubility : | 0.00168 mg/ml ; 0.0000045 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.84 |
Solubility : | 0.00000534 mg/ml ; 0.0000000143 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.0 |
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: |
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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 |
---|---|---|
96% | Stage #1: With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In ethyl acetate at 0℃; for 0.166667 h; Stage #2: With sodium tetrahydroborate In water; ethyl acetate at 0℃; for 0.416667 h; |
General procedure: To a solution of carboxylic acid (10 mmol) in THF (10 mL), DIPEA (11 mmol, 1.42 mL) and 50percent T3P in EtOAc (20 mmol, 6.36 mL) were added at 0 °C and the solution was stirred for about 10 min. Then aqueous solution of NaBH4 (10 mmol, 388 mg in 0.3 mL of H2O) was added to the reaction mixture at the same temperature and the reaction was allowed to stir till the completion of the reaction as indicated by TLC. After the completion of the reaction, the solvent was evaporated and the crude alcohol was extracted into EtOAc and the organic phase was washed with 5percent citric acid (10 mL .x. 2), 5percent Na2CO3 (10 mL .x. 2), water, and brine solution. The product was isolated after the evaporation of solvent under reduced pressure and dried over anhydrous Na2SO4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | at 20℃; for 0.0333333 h; Sonication; Irradiation; Green chemistry | General procedure: Amine (1 mmol) and Fmoc-Cl (1.1 mmol) were placed in a glass tube under neat conditions and were sonicated for a suitable time (as indicated in Tables 1, 2 and 3). All reactions were performed in a water bath at room temperature. After completion of the reaction (as indicated by TLC), 5 cm3 of diethyl ether was added to the mixture. The N-Fmoc derivatives were crystallized and were obtained in good to excellent yields. Purification of the product was accomplished by recrystallization from diethyl ether. |
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