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CAS No. : | 88912-25-8 | MDL No. : | MFCD09910267 |
Formula : | C6H3Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AYYUSDKNXRPJBH-UHFFFAOYSA-N |
M.W : | 192.00 | Pubchem ID : | 12087453 |
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) : | -5.84 cm/s |
Log Po/w (iLOGP) : | 1.19 |
Log Po/w (XLOGP3) : | 2.3 |
Log Po/w (WLOGP) : | 2.09 |
Log Po/w (MLOGP) : | 0.09 |
Log Po/w (SILICOS-IT) : | 2.04 |
Consensus Log Po/w : | 1.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.82 |
Solubility : | 0.293 mg/ml ; 0.00152 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.99 |
Solubility : | 0.196 mg/ml ; 0.00102 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 : | 1.62 |
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 |
---|---|---|
98.7% | With sodium hydroxide In ethanol; water | (3) Synthesis of 4,6-Dichloropicolinic Acid [Compound (II-17)] 4,6-Dichloropicolinic acid methyl ester (0.5 g, 2.43 mmol) was stirred in a mixture of sodium hydroxide (0.11 g, 2.43*1.1 mmol), 1.1 ml of water and 11 ml of ethanol at 60° C. for 1 hour. Ethanol in the reaction solution was distilled off and the residue was washed with dichloromethane. The aqueous layer was acidified with diluted hydrochloric acid. After being extracted with ethyl acetate, the product was washed with saturated saline solution and dried with sodium sulfate. White solid, yield: 0.46 g, percent yield: 98.7percent, m.p.: 114-116° C. IR KBr cm-1: 3562, 1692, 1557, 1395, 1287, 819. |
67% | With lithium hydroxide monohydrate; water In methanol at 0 - 20℃; for 16 h; | Lithium hydroxide monohydrate (1.46 g, 34.9 mmol) was added to a solution of methyl 4,6-dichloropicolinate (4.8 g, 23.3 mmol) in methanol: water (100 mL, 1 :0.1 v/v) at 0°C. The reaction mixture was warmed to room temperature and stirred for 16h. The reaction mixture was concentrated under reduced pressure to get crude product which was diluted with water. The crude was acidified by 2N hydrochloric acid at 0°C to get white precipitate. The precipitate was filtered and dried under vacuum to get 3.0 g of 4,6-dichloropicolinic acid. Yield: 67percent. (0661) ES-MS [M+H]+: 190.02; Rt = 1.55 min (Method B). |
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