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CAS No. : | 28948-60-9 | MDL No. : | MFCD19687059 |
Formula : | C7H4BrNOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZDUWCUXIWRAXLF-UHFFFAOYSA-N |
M.W : | 230.08 | Pubchem ID : | 12875893 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.34 |
TPSA : | 61.36 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) : | -5.67 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 2.87 |
Log Po/w (WLOGP) : | 2.76 |
Log Po/w (MLOGP) : | 2.01 |
Log Po/w (SILICOS-IT) : | 3.34 |
Consensus Log Po/w : | 2.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.0481 mg/ml ; 0.000209 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.82 |
Solubility : | 0.035 mg/ml ; 0.000152 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.25 |
Solubility : | 0.128 mg/ml ; 0.000557 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.2 |
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 |
---|---|---|
84.6% | Stage #1: With diphenylether In dichloromethane at 150℃; Stage #2: at 220℃; for 1 h; |
INTERMEDIATE 49 2-Bromothieno [3, [2-C]] pyridin-4 (5H)-one A solution of [(2E)-3- (5-BROMOTHIEN-2-YL)] acryloyl azide (18.00 g, 69.7 mmol) solved in dichloromethane (100 mL) was added dropwise to diphenyl ether (90 mL) at [150] [°C.] The temperature was increased to [220°C] for lh. The mixture was cooled to room temperature followed by the addition of ether. The solid precipitated and was separated by filtration. Yield: 13.58 g (84.6 [percent).APOS;H] NMR (270 MHz, DMSO-d6) 8 ppm 6.82 [(D,] [J=7.] 13 Hz, 1 H) 7.27 (d, [J=6.] 86 Hz, 1 H) 7.54 (s, 1 H) 11. 55 (s, 1 H); MS [230.] 1 [(M-H)] [+] ; Purity (HPLC) [92percent.] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80.7% | Stage #1: at 0℃; Stage #2: at 135℃; for 2.5 h; |
INTERMEDIATE 50 2-Bromo-4-chloro-thieno [[3,] [2-C]] pyridine Phosphorus oxychloride (4.08 g, 26.6 mmol) was added dropwise to 2-bromothieno [3,2-c] pyridin-4 [(5H)-ONE] (2.04 g, 8.87 mmol) at [0 °C.] The mixture was heated at 135 [°C] for 2. 5h, then carefully poured over ice water. The precipitated was collected by filtration and dried to yield 1.78 g (80.7 percent) of title product. 1H NMR (270 MHz, CH30H-d4) 8 ppm 7.67 (d, [1] H) 7.88 (dddd, [J=6.] 33 Hz, 2 H) [8.] 19 (d, [J=5.] 54 Hz, 1 H); MS 248.0 (M-H) [+] ; Purity (HPLC) 100 percent. |
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