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CAS No. : | 2434-02-8 | MDL No. : | MFCD00059735 |
Formula : | C8H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SNSYYBGUDOYAMB-UHFFFAOYSA-N |
M.W : | 158.20 | Pubchem ID : | 551345 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.83 |
TPSA : | 35.53 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) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 2.33 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | 1.12 |
Log Po/w (MLOGP) : | 0.69 |
Log Po/w (SILICOS-IT) : | 1.6 |
Consensus Log Po/w : | 1.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.07 |
Solubility : | 13.4 mg/ml ; 0.0844 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.15 |
Solubility : | 11.2 mg/ml ; 0.0711 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.37 |
Solubility : | 6.72 mg/ml ; 0.0425 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.52 |
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 |
---|---|---|
63 %Chromat. | Reflux; Inert atmosphere | Methyl phenyldiazoacetate was prepared by reaction of methyl phenylacetate with p-acetamidobencenesulfonylazide [28]. A suspension of dried heterogeneous catalyst (amount corresponding to 0.02 mmol Cu) in anhydrous THF (10 mL, with 100 mg of n-decane as internal standard) was heated under reflux under an inert atmosphere. A solution of diazocompound (1 mmol) in anhydrous THF (10 mL) was slowly added during 2 h with a syringe pump. Once the addition had finished, the reaction mixture was stirred and heated under reflux for 30 min. The catalyst was filtered off and washed with THF (5 mL). The yield and stereoselectivity were determined by GC. The presence of active copper species in solution was tested by analysis after addition of diazocompound and heating under reflux for 2 h. The catalyst was dried under vacuum and reused under the same conditions. When reactions were carried out in the presence of a chiral ligand, the enantioselectivity was determined by HPLC [13] J.M. Fraile, J.I. Garcia, J.A. Mayoral and M. Roldan, Org. Lett. 9 (2007), p. 731. Full Text via CrossRef | View Record in Scopus | Cited By in Scopus (29)[13]. |
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