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CAS No. : | 1127-35-1 | MDL No. : | MFCD00159164 |
Formula : | C8H6O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LXCYNALXWGQUIK-UHFFFAOYSA-N |
M.W : | 182.20 | Pubchem ID : | 70780 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.81 |
TPSA : | 59.59 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) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 0.94 |
Log Po/w (XLOGP3) : | 0.74 |
Log Po/w (WLOGP) : | 1.74 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | 1.44 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.81 |
Solubility : | 2.85 mg/ml ; 0.0156 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 4.9 mg/ml ; 0.0269 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.76 |
Solubility : | 0.315 mg/ml ; 0.00173 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 |
---|---|---|
60% | To a solution of corresponding ketone (2.5 mmol) in 20-50 ml of methanol was added trifluoroacetic acid in one aliquot at 80 C. followed immediately by the addition of 2 ml of 1,3,3-trimethoxy propene. The reaction mixture turned into a clear dark brown solution and after an interval of 30 sec a yellow solid precipitated out. The precipitate was filtered and dried. For compound 1-SO, the yield was 60%. 1H NMR (CDCl3): delta4.04 (s, 3H, CH3O), 6.53 (t, 3JH-H=12.1 Hz, 1H), 7.53 (d, 3JH-H=11.7 Hz, 1H), 7.74 (d, 3JH-H=12.8 Hz, 1H), 8.2-8.4 (m, 4 H, Ph). For compound 1-CN, the yield was 60%. 1H NMR(CDCl3): delta8.67 (dd, 6.2 Hz, 2.9 Hz, 1H), 8.37 (d, 11.7 Hz, 1H), 7.87 (m, 1H), 7.73 (m, 3H), 7.51 (d, 12.05 Hz, 1H), 3.98 (s, 3H). |
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