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CAS No. : | 1258298-05-3 | MDL No. : | MFCD17926545 |
Formula : | C8H3Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RABGVNSIHQKYAS-UHFFFAOYSA-N |
M.W : | 216.02 | Pubchem ID : | 17855060 |
Synonyms : |
|
Num. heavy atoms : | 13 |
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 : | 48.14 |
TPSA : | 61.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 1.26 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 2.56 |
Log Po/w (MLOGP) : | 2.12 |
Log Po/w (SILICOS-IT) : | 2.49 |
Consensus Log Po/w : | 2.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.226 mg/ml ; 0.00105 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.35 |
Solubility : | 0.0975 mg/ml ; 0.000452 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.1 |
Solubility : | 0.173 mg/ml ; 0.0008 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
86% | Stage #1: for 1 h; Reflux Stage #2: With hydrogenchloride In waterCooling with ice |
Step b: Synthesis of 2,6-dichloro-4-cyanobenzoic acidA suspension of methyl 2,6-dichloro-4-cyanobenzoate (620 mg, 2.6 mmol) in pyridine (5 ml_) was treated with anhydrous lithium iodide (1000 mg, 8 mmol). The resulting reaction mixture was stirred at reflux for 1 hour and concentrated under vacuum to remove pyridine. The residue was acidified with hydrochloric acid (2N) under ice-cold condition to adjust the pH between 2 to 3. The precipitated solid was filtered, washed with water and dried to yield 2,6-dichloro-4-cyanobenzoic acid (380 mg, 86percent) as a pale brown solid.1H NMR (400 MHz, DMSO-c/6): δ 8.23 (s, 2H). |
86% | for 1 h; Reflux | A suspension of methyl 2,6-dichloro-4-cyanobenzoate (620 mg, 2.6 mmol) in pyridine (5 mL) was treated with anhydrous lithium iodide (1000 mg, 8 mmol). The resulting reaction mixture was stirred at reflux for 1 hour and concentrated under vacuum to remove pyridine. The residue was acidified with hydrochloric acid (2N) under ice-cold condition to adjust the pH between 2 to 3. The precipitated solid was filtered, washed with water and dried to yield 2,6-dichloro-4-cyanobenzoic acid (380 mg, 86percent) as a pale brown solid. 1H NMR (400 MHz, DMSO-d6): δ 8.23 (s, 2H). |
73% | for 2 h; Reflux | To a solution of methyl 2,6-dichloro-4-cyanobenzoate (160 g, 694 mmol) in pyridine (1.5 L) at room temperature was added LiI (186 g, 1.39 mol). The mixture was heated under reflux for 2 hours, cooled to room temperature and concentrated under reduced pressure. The residue was treated with 2 N HCl (1 L) and the resulting precipitate was collected by filtration. The solid was recrystallized from DMF and water to give 2,6-dichloro-4-cyanobenzoic acid (110 g, yield: 73percent) as a white solid. 1H NMR (400 MHz, DMSO-d6) δ 8.18 (s, 2H). LCMS (ESI) m/z: 216.0 [M+H+]. |
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