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CAS No. : | 17343-27-0 | MDL No. : | MFCD06795798 |
Formula : | C7H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FPDYKABXINADKS-LURJTMIESA-N |
M.W : | 145.20 | Pubchem ID : | 7010351 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.34 |
TPSA : | 49.33 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) : | -7.94 cm/s |
Log Po/w (iLOGP) : | 1.67 |
Log Po/w (XLOGP3) : | -1.06 |
Log Po/w (WLOGP) : | 0.85 |
Log Po/w (MLOGP) : | -1.47 |
Log Po/w (SILICOS-IT) : | 0.49 |
Consensus Log Po/w : | 0.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.26 |
Solubility : | 263.0 mg/ml ; 1.81 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.51 |
Solubility : | 473.0 mg/ml ; 3.26 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 6.95 mg/ml ; 0.0479 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
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 |
---|---|---|
With thionyl chloride |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: (i) NaOH, (ii) aq. NaBH4 2: aq. HCO2H 3: H2, AcOH / Pd-C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aq. HCO2H 2: H2, AcOH / Pd-C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In sodium hydrogencarbonate; ethyl acetate; N,N-dimethyl-formamide | 30.A A. A. N-Boc-N-methyl-L-norleucine N-methyl-L-Norleucine (1.0 g) (J. Chem. Soc. 1968, p. 930) was dissolved in 11 mL DMF at 0° C. and treated with 2.1 mL triethylamine followed by 1.74 mL di-t-butyl dicarbonate. The mixture was stirred at 0° C. for 4 hours and then allowed to warm to 20° C. overnight. The mixture was concentrated, dissolved in a mixture of aqueous saturated sodium bicarbonate and ethyl acetate. The aqueous layer was separated, washed with ethyl acetate and acidified with HCl in the presence of ethyl acetate. This organic layer was separated and combined with further ethyl acetate extracts of the aqueous layer, dried over magnesium sulfate and concentrated giving 1.17 g of yellow oil. |