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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 1247819-59-5 | MDL No. : | MFCD22580421 |
Formula : | C12H7F2NO3S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RMAMGGNACJHXHO-UHFFFAOYSA-N |
M.W : | 315.32 | Pubchem ID : | 46931953 |
Synonyms : |
|
Chemical Name : | 1-(5-((2,4-Difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone |
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 73.82 |
TPSA : | 116.43 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.35 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 4.05 |
Log Po/w (WLOGP) : | 5.13 |
Log Po/w (MLOGP) : | 2.53 |
Log Po/w (SILICOS-IT) : | 3.29 |
Consensus Log Po/w : | 3.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.49 |
Solubility : | 0.0102 mg/ml ; 0.0000324 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.2 |
Solubility : | 0.000199 mg/ml ; 0.000000633 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -4.55 |
Solubility : | 0.00887 mg/ml ; 0.0000281 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.11 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 | UN#: | 3077 |
Hazard Statements: | H302-H319-H332-H372-H400 | Packing Group: | Ⅲ |
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 |
---|---|---|
39% | With sodium methylate In methanol | 2-Acetyl-5-chlorothiophene (4.00 g, 24.8 mmol) was added potionwise to fuming nitric acid (24 mL) cooled in an ice-bath. The reaction mixture was then stirred at ambient temperature for 30 minutes and poured into 200 mL ice water. Then solid was precipitated and extracted with ethyl ether. The organic phase was dried, filetered and concentrated in vacuo to get crude product 1-(5-chloro-4-nitrothiophen-2-yl)ethanone (4.50 g) as yellow solid without further purification2,4-difluorobenzenethiol (4.30 g, 29.4 mmol) was added to a solution of sodium methanol (1.40 g, 26.3 mmol) in methanol (250 mL). The mixture was stirred at ambient temperature for 20 minuters. Then 1-(5-chloro-4-nitrothiophen-2-yl)ethanone (5.50 g, crude product) was added and the mixture was stirred overnight. Water (250 mL) was added and the solid which formed collected by filtration and dried under vacuum at 40oC. The product was recrystallized twice from acetonitrile to give a white solid (3.30 g, 39percent). 1H NMR (300 MHz, DMSO) δ 8.50, 8.00, 7.97, 7.95, 7.92, 7.71, 7.70, 7.68, 7.67, 7.65, 7.64, 7.43, 7.40, 7.37, 2.50. |