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CAS No. : | 142121-48-0 | MDL No. : | MFCD01883028 |
Formula : | C11H23NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LQTMEOSBXTVYRM-UHFFFAOYSA-N |
M.W : | 217.31 | Pubchem ID : | 546110 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 60.67 |
TPSA : | 58.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.21 cm/s |
Log Po/w (iLOGP) : | 2.73 |
Log Po/w (XLOGP3) : | 2.0 |
Log Po/w (WLOGP) : | 1.92 |
Log Po/w (MLOGP) : | 1.55 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 1.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.99 |
Solubility : | 2.25 mg/ml ; 0.0103 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.86 |
Solubility : | 0.302 mg/ml ; 0.00139 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.95 |
Solubility : | 2.47 mg/ml ; 0.0114 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.82 |
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 |
---|---|---|
3.7 g | at 20℃; | (1) Di-tert-butyl dicarbonate (4.1 g) was added to a solution of 2-amino-4-methylpentan-1-ol (2.0 g) in THF (40 mL), and the mixture was stirred at room temperature overnight. The reaction mixture was concentrated under reduced pressure, and the residue was washed with a mixed solvent of hexane/ethyl acetate (=5:1) to afford tert-butyl (1-hydroxy-4-methylpentan-2-yl)carbamate (3.7 g). (ESI pos.) m/z: 240 ([M+Na]+) |
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