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CAS No. : | 7210-73-3 | MDL No. : | MFCD11112113 |
Formula : | C7H9NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YJWKNFZGGQBYGD-UHFFFAOYSA-N |
M.W : | 171.22 | Pubchem ID : | 567306 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.17 |
TPSA : | 67.43 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 2.27 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 1.63 |
Log Po/w (MLOGP) : | 0.37 |
Log Po/w (SILICOS-IT) : | 2.64 |
Consensus Log Po/w : | 1.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 0.978 mg/ml ; 0.00571 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.95 |
Solubility : | 0.192 mg/ml ; 0.00112 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.16 |
Solubility : | 1.19 mg/ml ; 0.00697 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
52% | With lithium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 1 h; | To asolution of ethyl 4-methylthiazole-2-carboxylate 8a (884 mg, 5.16 mmol) in a mixture of H2O/MEOH/THF= 1:1:1 (12 mL) was added LiOH (310 mg, 13.0 mmol). The solution was stirred at room temperature for 1 hour. The resulting mixture was diluted by water and washed with ethyl acetate. The aqueous phase was adjusted pH to 3 by slowly adding HCl 1M and extracted with ethyl acetate. The combined organic layer was dried over MgSO4 and concentrated under reduced pressure to give 4-methylthiazole-2-carboxylic acid 9 (384 mg, 52percent) without further purification: 1H-NMR (400 MHz, CD3OD) δ 7.48 (s, 1H), 2.47 (d, J = 0.92,1H). |
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