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CAS No. : | 80945-82-0 | MDL No. : | MFCD11040282 |
Formula : | C7H5ClN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CTSXDZRWGMASOV-UHFFFAOYSA-N |
M.W : | 184.65 | Pubchem ID : | 12350875 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.03 |
TPSA : | 67.15 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.59 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 2.58 |
Log Po/w (WLOGP) : | 2.54 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 3.07 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.22 |
Solubility : | 0.112 mg/ml ; 0.000609 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.64 |
Solubility : | 0.0424 mg/ml ; 0.00023 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.23 |
Solubility : | 0.109 mg/ml ; 0.000593 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
1.55 g | With iron; acetic acid In ethanol for 1.5 h; Reflux | o a solution of 2-chloro-5-nitrobenzo[d]thiazole (2.18 g, 10.2 mmol) in EtOH:acetic acid 91 :9 (102 mL) iron powder (5.70 g, 102 mmol) was carefully added. The mixture was refluxed for 1 .5 h before it was filtered. The filtrate was concentrated to about one third of the volume and the pH of the solution was adjusted to pH 8 by adding 10percent aq. NaOH solution. The mixture was extracted with EA (150 mL). The organic extract was washed with brine, dried over Na2S04, filtered and concentrated. The crude product was suspended in EtOH (4 mL), filtered, washed with additional EtOH (0.5 mL) and dried to give the title compound (1 .55 g) as a solid; LC-MS: tR= 0.78 min; [M+H]+= 185.03;1H NMR (400 MHz, D6-DMSO) δ: 7.65 (d, J = 8.7 Hz, 1 H), 7.06 (d, J = 1 .9 Hz, 1 H), 6.79 (dd, J, = 2.0 Hz, J2= 8.7 Hz, 1 H), 5.43 (s, 2 H). |
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