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CAS No. : | 111042-91-2 | MDL No. : | MFCD04124001 |
Formula : | C9H8N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VAAFWMASRDVMQF-UHFFFAOYSA-N |
M.W : | 208.24 | Pubchem ID : | 2764765 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.3 |
TPSA : | 93.45 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 1.93 |
Log Po/w (WLOGP) : | 1.67 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | 2.23 |
Consensus Log Po/w : | 1.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.69 |
Solubility : | 0.424 mg/ml ; 0.00204 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.52 |
Solubility : | 0.0634 mg/ml ; 0.000305 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.421 mg/ml ; 0.00202 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 |
---|---|---|
80% | With potassium carbonate In acetonitrile at 25℃; for 3 h; Reflux | To a stirred solution of 3-chloropyridine-4-carbonitrile (6.2 g, 44.92 mmol) in MeCN (60 mL) was added mercapto-acetic acid methyl ester (4.26 mL, 47.173 mmol) and K2C03 (12.4 g, 89.855 mmol) at 25°C. The reaction mixture was refluxed for 3 hr and was concentrated under reduced pressure. The resulting residue was diluted with water (100 mL) and extracted with EtOAc (4 x 200 mL). The combined organic layer was dried over sodium sulfate and was concentrated under reduced pressure to afford the crude material which was purified by trituration with n-pentane to afford methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate (7.5 g, 36.0 16 mmol, 80percent) as pale yellow solid. LCMS: 209 (M+H). |
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