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CAS No. : | 215872-46-1 | MDL No. : | MFCD11870845 |
Formula : | C5H5NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OFLBJRPOLLXDSC-UHFFFAOYSA-N |
M.W : | 127.10 | Pubchem ID : | 21893605 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.43 |
TPSA : | 63.33 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) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 0.36 |
Log Po/w (XLOGP3) : | 0.59 |
Log Po/w (WLOGP) : | 0.68 |
Log Po/w (MLOGP) : | -0.4 |
Log Po/w (SILICOS-IT) : | 0.65 |
Consensus Log Po/w : | 0.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.34 |
Solubility : | 5.75 mg/ml ; 0.0452 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.49 |
Solubility : | 4.08 mg/ml ; 0.0321 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.96 |
Solubility : | 14.0 mg/ml ; 0.11 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
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 |
---|---|---|
c 4-Methylisoxazole-3-carboxylic acid The title compound was prepared from the above ester using the procedure described in Example 30 part c. 1H NMR (250 MHz, CDCl3) delta 2.25 (3H, d, J=1.0 Hz, CH3), 6.85 (1H, br s, OH), 8.34 (1H, q, J=1.0 Hz, Ar-H). |
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