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CAS No. : | 121432-12-0 | MDL No. : | MFCD00144774 |
Formula : | C5H5NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JGJDORZNOSWWDS-UHFFFAOYSA-N |
M.W : | 127.10 | Pubchem ID : | 2724619 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 27.78 |
TPSA : | 52.33 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) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 0.52 |
Log Po/w (WLOGP) : | 0.46 |
Log Po/w (MLOGP) : | -0.8 |
Log Po/w (SILICOS-IT) : | 0.67 |
Consensus Log Po/w : | 0.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.23 |
Solubility : | 7.4 mg/ml ; 0.0582 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.19 |
Solubility : | 8.21 mg/ml ; 0.0646 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.27 |
Solubility : | 6.76 mg/ml ; 0.0532 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.05 |
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: |
* 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 |
---|---|---|
60% | With potassium carbonate In methanol; toluene for 7 h; Heating / reflux | To a solution of glyoxylic acid ethyl ester (50percent w/w in toluene) (4 mL, 2 mmol) and Tosmic (3.86 g, 2 mmol) in MeOH (60 mL) was added K2CO3 (5.6 g, 4 mmol) and the mixture was stirred at reflux for 7h. The solvent was then evaporated and 100 mL of water was added. This solution was saturated with sodium chloride and extracted with diethyl ether. The organic layer was washed with brine, dried (MgSO4) filtered and concentrated to give 1.58 g (60percent) of oxazole-5-carboxylic acid methyl ester as white solid. m.p. = 35-500C. |
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