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CAS No. : | 33763-20-1 | MDL No. : | MFCD00141955 |
Formula : | C11H9NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CRSMRBYEBHOYRM-UHFFFAOYSA-N |
M.W : | 219.26 | Pubchem ID : | 720957 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.48 |
TPSA : | 78.43 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) : | -5.6 cm/s |
Log Po/w (iLOGP) : | 1.65 |
Log Po/w (XLOGP3) : | 2.87 |
Log Po/w (WLOGP) : | 2.82 |
Log Po/w (MLOGP) : | 1.63 |
Log Po/w (SILICOS-IT) : | 3.5 |
Consensus Log Po/w : | 2.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.42 |
Solubility : | 0.0837 mg/ml ; 0.000382 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.18 |
Solubility : | 0.0146 mg/ml ; 0.0000666 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.58 |
Solubility : | 0.0578 mg/ml ; 0.000264 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H312-H315-H319-H332-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 |
---|---|---|
89.3% | With sodium hydroxide In methanol at 20℃; for 4 h; | General procedure: Sodium hydroxide (2N) was added to a solution of intermediate 2a-i (1 equiv.) in methanol at ambient temperature. The reaction mixture was stirred for 4h and the methanol was removed by rotary evaporation. The resultant mixture was adjusted to pH=5–6 with 1N HCl solution. The precipitated white solid was collected by filtration and dried to give the carboxylic acid intermediate (1a-i). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | Stage #2: With hydrogenchloride In water |
4.3 Acylsulfonamide (SZ2TA3)2120[ 0388 ] Compound 20 (500 mg, 2.1 mmol) was added into 1M NaOH and then stirred overnight. The resulting mixture was treated with 2N HC1. Product 21 (310 mg, 67percent) can be filtered out and dried. The crude product was used for next step directly. |
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