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CAS No. : | 22818-43-5 | MDL No. : | MFCD01076258 |
Formula : | C7H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MLYMSIKVLAPCAK-LURJTMIESA-N |
M.W : | 145.20 | Pubchem ID : | 2761525 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.24 |
TPSA : | 63.32 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.42 cm/s |
Log Po/w (iLOGP) : | 1.29 |
Log Po/w (XLOGP3) : | -1.74 |
Log Po/w (WLOGP) : | 0.83 |
Log Po/w (MLOGP) : | 0.75 |
Log Po/w (SILICOS-IT) : | 0.25 |
Consensus Log Po/w : | 0.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.62 |
Solubility : | 605.0 mg/ml ; 4.17 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.92 |
Solubility : | 1220.0 mg/ml ; 8.41 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.55 |
Solubility : | 40.6 mg/ml ; 0.28 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
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 |
---|---|---|
With penicillin G acylase from Achromobacter sp. CCM 4824; water; at 30.0℃;pH 7.0;Enzymatic reaction; | General procedure: The reactions were carried out in a pH-stat at 30C under continuous stirring. A water solution (25 mL) containing 0.025 MN-PhAc-amino acid racemic mixture was incubated at pH 7.5 for 30 min. 50 U of PGAEc or PGAA were added to the reaction mixture and the pH was maintained at 7.5 by titration (2 M NH4OH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With hydrogenchloride; In water; for 3.0h;Reflux; | (S)-3-Benzoylamino-5-methylhexanoate ethyl ester was added at room temperature in a 1000 ml clean reaction flask. 150g of material, 300g of concentrated hydrochloric acid, 300g of industrial water, heated under reflux for 3h, the reaction is finished, cooled to room temperature, filtered to remove impurities, the filtrate is extracted with dichloromethane, the aqueous layer is distilled under reduced pressure, dissolved in methanol, cooled to 15 C, and hydrogenated. The pH of the sodium oxide was adjusted, filtered, and the filtrate was evaporated to dryness, and then crystallised from methanol and water at 0 to 5 C for 2 to 3 hours to give a white solid. From the above characterization results, the obtained white solid was (S)-3-amino-5-methylhexanoic acid. The yield was 95%, the purity was 99.8%, and the ee value was 99.5% |
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