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CAS No. : | 184416-84-0 | MDL No. : | MFCD01861977 |
Formula : | C6H3Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VGKZZKKTZKRCPA-UHFFFAOYSA-N |
M.W : | 192.00 | Pubchem ID : | 2736083 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.22 |
TPSA : | 50.19 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) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 1.09 |
Log Po/w (XLOGP3) : | 1.97 |
Log Po/w (WLOGP) : | 2.09 |
Log Po/w (MLOGP) : | 0.09 |
Log Po/w (SILICOS-IT) : | 2.04 |
Consensus Log Po/w : | 1.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.61 |
Solubility : | 0.472 mg/ml ; 0.00246 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.43 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.63 |
Solubility : | 0.446 mg/ml ; 0.00232 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
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 |
---|---|---|
80% | Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - -25℃; for 3 h; Stage #2: at 20℃; for 18 h; Stage #3: With hydrogenchloride; water In tetrahydrofuran; diethyl ether; hexane at 0 - 20℃; |
2,3-Dichloro-isonicotinic acid[00195] To a solution of diisopropylamine (7.0 niL, 50 mmol) in anhydrous THF (100 rnL) at -25°C was added a 1.6M solution of nBuLi in hexanes (31 rnL, 50 mmol) dropwise under an inert atmosphere. The reaction mixture was then cooled to -78°C and 2,3- dichloropyridine was added. The reaction mixture was stirred at -78°C for 3 hours, then poured onto solid carbon dioxide and aged for 18 hours at room temperature. The mixture was diluted with water (100 mL) and washed with diethyl ether (3 x 40 mL) then cooled to 00C, acidified with concentrated HCl (ca. 5 mL) and extracted with diethyl ether (3 x 50 mL). The combined organic extracts were dried (Na2SO4), filtered and concentrated to give the title compound as a white solid (7.7 g, 80percent). 1H NMR (d6-DMSO, 400MHz) 8.49 (d, J = 5.0 Hz, IH), 7.72 (d, J = 5.0 Hz, IH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 2 h; Stage #2: for 1 h; Stage #3: With hydrogenchloride In tetrahydrofuran; hexane; water |
To a solution of diisopropylamine (21. Gg, 213 mmol) and n-butyllithium in hexane (137 ml, 214 mmol) in tetrahydrofuran (600 ml) was added 2,3-dichloropyridine (30.0 g, 203 mmol) in tetrahydrofuran at -78 0C. After 2 hour stirring, dry ice (100 g) was added and the solution was further stirred for one hour. Resulting white precipitate formed by acidification to pH 1 with 6N hydrochloric acid was collected by filtration and dried to afford 2,3-dichloroisonicotinic acid (32.5 g, 169 mmol, 83percent) as white crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | Stage #1: With oxalyl dichloride In dichloromethane at 20℃; for 18 h; Stage #2: at 0 - 20℃; |
2,3-Dichloro-isonicotinic acid methyl ester[00197] To a suspension of 2,3-dichloro-isonicotinic acid (7.7 g, 40 mmol) in dichloromethane (45 mL) were added DMF (0.1 mL) and oxalyl chloride (17.5 mL, 200 mmol). The reaction mixture was stirred at room temperature for 18 hours and then concentrated under reduced pressure. The resultant residue was azeotroped with toluene, then cooled to 00C and dissolved in methanol (135 mL). The mixture was allowed to warm to room temperature and then concentrated under reduced pressure to give a residue. The residue was dissolved in ethyl acetate and the resulting solution was washed with a saturated solution of sodium hydrogen carbonate, water and brine, dried (Na2SO4), filtered and concentrated to give the title compound as a colourless oil that crystallised on standing (7.9 g, 96percent). 1H NMR (CDCl3, 400MHz) 8.38 (d, J = 5.0 Hz, IH), 7.52 (d, J = 5.0 Hz, IH), 3.99 (s, 3H). |
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