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CAS No. : | 28620-12-4 | MDL No. : | MFCD00239350 |
Formula : | C7H4N2O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QITPMSSAFSZYOP-UHFFFAOYSA-N |
M.W : | 196.18 | Pubchem ID : | 641571 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.27 |
TPSA : | 106.92 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) : | -6.37 cm/s |
Log Po/w (iLOGP) : | 0.95 |
Log Po/w (XLOGP3) : | 1.59 |
Log Po/w (WLOGP) : | 1.5 |
Log Po/w (MLOGP) : | 0.22 |
Log Po/w (SILICOS-IT) : | 1.1 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.614 mg/ml ; 0.00313 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.45 |
Solubility : | 0.0702 mg/ml ; 0.000358 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.26 |
Solubility : | 1.07 mg/ml ; 0.00547 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 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: | 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 |
---|---|---|
90% | at 20℃; for 3 h; | To 70percent HNO3 (20 mL) was added 3H-benzothiazol-2-one (10 g, 66 mmol) and the mixture stirred at 20 °C for 3 h. The precipitate was filtered and washed with water. The product was recrystallised in absolute ethanol. Yield 90percent; mp 228–229 °C; 1H NMR (300 MHz, DMSO-d6) δ: 7.28 (d, J=8.9Hz, 1H, H4), 8.18 (dd, J=8.9Hz, J=2.4Hz, 1H, H5), 8.65 (d, J=2.5Hz, 1H, H7), 12.54 (br s, 1H, NH). 13C NMR (75 MHz, DMSO-d6) δ: 111.9 (CH), 119.6 (CH), 123.2 (CH), 125.0 (Caro), 142.5 (Caro), 142.9 (Caro), 171.0 (CO). LCMS (ESI−): calc for [M−H+]: 195.0; found: 195.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | at 0℃; for 0.5 h; | To a solution of 2hydroxybenzothiazole (1.0 g, 6.5inmol) in concentrated sulfuric acid (26 mL) at 0 °C was added dropwise fuming nitric acid, 90percent ACS reagent grade (042 mL. 6.5 mmoi). The mixture was stirred at 0 °C for 30 mm, and then the mixture was poured into ice (83 mL). A saturated aqueous solution of NaHCO3 was added until pH7 and the mixture was extracted with DCM. The organic layer was separated, dried (Mg504), filtered, and concentrated in vaeuo to afford the title compound (1.11 g, 87percent). MS (ES1): mass caicd. for C7H4N2035 196.0, mz found 197.0 [M+H]’. ‘H NMR (300 MHz, DMSOd6) d 12.56 (s, 1H), 8.65 (d, J= 2.2 Hz, 1H), 8.18 (dd, J= 88, 2.3 Hz, iH, 7.28 (d, J 8.8 Hz. IH). |
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