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CAS No. : | 119205-38-8 | MDL No. : | MFCD05665152 |
Formula : | C10H13NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WBBFZXDFNCRFGM-UHFFFAOYSA-N |
M.W : | 211.28 | Pubchem ID : | 2769528 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.43 |
TPSA : | 80.56 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 2.29 |
Log Po/w (XLOGP3) : | 2.89 |
Log Po/w (WLOGP) : | 2.0 |
Log Po/w (MLOGP) : | 1.59 |
Log Po/w (SILICOS-IT) : | 3.09 |
Consensus Log Po/w : | 2.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.1 |
Solubility : | 0.167 mg/ml ; 0.000789 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.24 |
Solubility : | 0.0121 mg/ml ; 0.0000573 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.5 |
Solubility : | 0.668 mg/ml ; 0.00316 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
80% | With potassium <i>tert</i>-butylate In tetrahydrofuran for 0.5 h; Reflux; Inert atmosphere | Methyl-S-(2-cyanocyclohex-1-enyl)sulphanylacetate (9) (0.17 g, 0.78 mmol) was mixed with freshly distilled dry THF (3 mL). Potassium t-butoxide (0.09 g, 0.78 mmol) was added and the solution was heated at reflux for 30 minutes. The reaction was monitored by TLC (eluent: PE/EtOAc 5:1). The mixture was concentrated under vacuum, CH2Cl2 (25 mL) was added and the solution was washed by distilled water (2x20 mL) and dried over MgSO4. The solvent was evaporated and the obtained oil was dried under high vacuum (10-1 mbar). The yellowish solid was obtained after refrigerating overnight (135 mg, 80 percent). Mp 70-73 °C; δH (CDCl3): 1.82 (m, 4H, H5 a H6), 2.30 (m, 2H, H7), 2.67 (m, 2H, H4), 3.79 (s, 3H, COOCH3), 5.36 (brs, 2H, NH2); δC (CDCl3): 21.9 and 22.6 (2CH2 - C5 and C6), 23.1 (CH2 - C4), 25.8 (CH2 - C7), 51.1 (COOCH3), 97.3 (CAr), 126.2 (CAr), 143.5 (CAr), 152.6 (CAr), 165.4 (COOCH3); IR (KBr): 768, 1072, 1095, 1130, 1198, 1263, 1300, 1342, 1448, 1493, 1568, 1604, 1668, 1734 (ester), 2858, 2933, 3361 (NH2), 3464 (NH2); MS (EI, 70 eV): m/z (percent) = 32 (80), 40 (10), 45 (10), 65 (10), 77 (15), 91 (15), 118 (15), 151 (65), 179 (90), 211 (M+, 100), 212 (M+H+, 10); HRMS-FAB: m/z [M+H]+ calcd for C10H13NO2S: 211.0667; found: 211.0745. |
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