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CAS No. : | 75680-92-1 | MDL No. : | MFCD09908168 |
Formula : | C7H7ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GVSVPKDEHFOXSW-UHFFFAOYSA-N |
M.W : | 186.60 | Pubchem ID : | 10352425 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.13 |
TPSA : | 52.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.35 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 0.12 |
Log Po/w (WLOGP) : | 1.31 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | 1.68 |
Consensus Log Po/w : | 1.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.24 |
Solubility : | 10.6 mg/ml ; 0.057 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.77 |
Solubility : | 31.7 mg/ml ; 0.17 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.75 |
Solubility : | 0.331 mg/ml ; 0.00177 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.96 |
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 |
---|---|---|
91% | With lithium hydroxide In tetrahydrofuran; water at 20℃; for 0.75 h; | Procedure for synthesis of 6-chloropyridazine-3-carboxylic acid (Step-1) To a mixture of ethyl 6-chloropyridazine-3-carboxylate (commercially available) (1.00 g, 5.36 mmol) in THF (10 mL) was added LiOH (0.655 g, 26.8 mmol, 5 equiv.) in water (10 mL). The resulting reaction mixture was stirred at ambient temperature for 45mins. The reaction mixture was poured into 2M hydrochloric acid and extracted with DCM. The organics were combined and evaporated to give product as a white solid (770 mg, 91 percent). LC-MS: (positive ES MH+ 159/161 ). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68.7% | at 100℃; for 2 h; | A solution of 15 (1.17 g, 6.96 mmol) in phosphorus oxychloride (12 mL) was heated at 100 °C for 2 h. After cooling, the solution was concentrated in vacuo to 3 mL, and the residue was carefully poured into ice water, slowly neutralized with 10percent NaOH aqueous solution in ice bath, and then extracted with ethyl acetate. The organic layer was washed with saturated NaCl aqueous solution, dried over anhydrous MgSO4, and evaporated in vacuo. The residue was purified by flash chromatography on silica gel (200-300 mesh, hexane: ethyl acetate = 3:1) to obtain the compound 16 as a white solid (892 mg, yield 68.7percent). Mp: 145.6-146.7 °C (Ref. melting point 154-155 °C [56]). |
55% | at 100℃; for 2 h; Inert atmosphere | The compound 33a obtained in the previous step was placed in a 25 mL one-necked round bottom flask,Nitrogen substitution,Add 12mL of phosphorus oxychloride,Heated to 100 ° C reaction 2h,The reaction was stopped,Cooling and standing,The reaction solution was slowly poured into ice water under magnetic stirring,And then with 10percent sodium hydroxide solution adjusted PH value of about 7,Precipitation solid, filtration, silica gel column chromatography separation and purification,Obtained as a white solid 812.4 mg.Yield: 55percent; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With 2-(Dimethylamino)pyridine In ethanol | The carboxylic acid (243 mg, 1.53 mmol) was dissolved in ~15 mL of ethanol and treated with 24 mg (0.2 mmol) of dimethylaminopyridine (DMAP) followed by 324 mg (1.69 mmol) 1-(3-dimethylaminopropyl-3-ethylcarbodiimide hydrochloride (EDCl). The reaction was stirred at ambient temperature for 4 hours and then worked up by the procedure described in Example 166A. The crude product was purified by flash chromatography on silica gel to give 150 mg (52percent) of the title compound as a white crystalline solid. 1 H NMR (CDCl3, 300 MHz) δ 1.45 (t, 3H), 4.55 (q, 2H), 7.65 (d, 1H), 8.15 (d, 1H). MS (DCl/NH3) m/e 187/189 (M+H)+, 204/206 (M+H+NH3)+. |
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