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CAS No. : | 17583-10-7 | MDL No. : | MFCD00460519 |
Formula : | C7H8N2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JAZOMJIYYHHUBH-UHFFFAOYSA-N |
M.W : | 168.22 g/mol | Pubchem ID : | 587850 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.37 |
TPSA : | 84.22 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | 1.07 |
Log Po/w (WLOGP) : | 1.25 |
Log Po/w (MLOGP) : | -0.03 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 1.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.89 |
Solubility : | 2.15 mg/ml ; 0.0128 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.43 |
Solubility : | 0.625 mg/ml ; 0.00371 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.93 |
Solubility : | 1.99 mg/ml ; 0.0119 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.63 |
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: |
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* 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 |
---|---|---|
91% | With pyridine In methanol for 4 h; Reflux | Step-ii: 2-amino-5,6-dihydrobenzo[dlthiazol-7(4H)-one To a 100 mL round bottom flask, were added 2-bromocyclohexane- 1,3-dione ( 1.0 g, 5.23 mmol) and methanol (15 mL). To the same flask, thiourea (0.0.397 g, 5.23 mmol) and pyridine (0.412 g, 5.23 mmol) were added. The reaction mixture was stirred at reflux temperature for 4 h. The volatiles were evaporated under reduced pressure to get residue. The residue was dissolved in water and stirred for 5 min. to get precipitate. The precipitate was collected by filtration and washed with water to get the title compound [0.8 g, 91 percent]. H NMR (300 MHz, DMSO-de): δ 8.12 (brs, 2H), 2.69 (t, 2H), 2.38 (t, 2H), 2.02 (m, 2H); LC-MS (ESI): 168.9 [M+H]+. |
47% | Stage #1: for 3 h; Heating / reflux Stage #2: With ammonia In water |
2-Amino-S, 6-dihydro-4H-benzothiazol-7-one A solution of 2-bromo-cyclohexane-1, 3-dione (1.0 g, 5.2 mmol) and thiourea (0.4 g, 5.2 mmol) in anhydrous ETOH (7 mL) was heated under reflux for 3 h. The reaction mixture was cooled, concentrated under vacuum, and washed with Et2O (20 mL). The residue was dissolved in H20 (10 mL) and 6 M aq NH40H (4 mL) was added dropwise. The yellow precipitate was collected, dried, and crystallised from ETOH to afford the titl compound as yellow crystals (0.41 g, 47 percent) |
42% | Reflux | Step 2; To a suspension of thiourea (3.8 g) in ethanol (100 mL), 74 (9.5 g, 50 mmol) was added. The suspension was then stirred under reflux overnight. The reaction mixture was cooled, filtered, and then washed sequentially with water and ethanol to yield 75 as a yellow solid (3.1 g, y. 42percent). 1H-NMR (300 Mz) (DMSO): 1.99-2.05 (m, 2H), 2.39 (t, J = 5.5 Hz, 2H), 2.70 (t, J = 6 Hz, 2H), 8.55-8.66 (m, 2H). |
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