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CAS No. : | 28568-04-9 | MDL No. : | MFCD20695857 |
Formula : | C7H4Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OERKZOSLSXFLMY-UHFFFAOYSA-N |
M.W : | 187.03 | Pubchem ID : | 58475323 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.58 |
TPSA : | 49.81 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) : | -5.08 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 3.33 |
Log Po/w (WLOGP) : | 2.46 |
Log Po/w (MLOGP) : | 1.97 |
Log Po/w (SILICOS-IT) : | 2.37 |
Consensus Log Po/w : | 2.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.5 |
Solubility : | 0.059 mg/ml ; 0.000315 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.05 |
Solubility : | 0.0166 mg/ml ; 0.0000886 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.36 |
Solubility : | 0.082 mg/ml ; 0.000439 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: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
4,5-Dichlor-2-nitrobenzonitril, SnCl2*H2O; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With silica gel; toluene-4-sulfonic acid microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With N-chloro-succinimide In N,N-dimethyl-formamide at 20℃; for 21h; | |
47% | With N-chloro-succinimide In N,N-dimethyl-formamide at 25℃; | 93.1 Step 1 2-Amino-4,5-dichlorobenzonitrile A 10 mL round bottom flask was charged with 2-amino-4-chlorobenzonitrile (0.2 g, 1.31 mmol), N-chlorosuccinimide (0.19 g, 1.44 mmol) and DMF (5 mL). The resulting mixture was stirred at 25° C. overnight. Reaction progress was monitored by TLC (EtOAc/Petroleum ether=1:10). Work-up: the reaction mixture was diluted with EtOAc (40 mL) and washed with brine (40 mL). The organic layer was dried over anhydrous Na2SO4 and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel with a 1:10 EtOAc/Petroleum ether, to afford 170 mg (47%) of the product as white solid. 1H NMR (300 MHz, CDCl3) δ: 7.45 (s, 1H), 6.88 (s, 1H), 4.48 (br, 2H). |
47% | With N-chloro-succinimide In N,N-dimethyl-formamide at 25℃; | 93.1 A 10 mL round bottom flask was charged with 2-amino-4- chlorobenzonitrile (0.2 g, 1.31 mmol), N-chlorosuccinimide (0.19 g, 1.44 mmol) and DMF (5 mL). The resulting mixture was stirred at 25 °C overnight. Reaction progress was monitored by TLC (EtO Ac/Petroleum ether = 1 : 10). Work-up: the reaction mixture was diluted with EtO Ac (40 mL) and washed with brine (40 mL). The organic layer was dried over anhydrous Na2SC>4 and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel with a 1 : 10EtOAc/Petroleum ether, to afford 170 mg (47%) of the product as white solid. NMR (300 MHz, CDC13) δ: 7.45 (s, 1H), 6.88 (s, 1H), 4.48 (br, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 2 h / 20 °C 2: toluene / 2 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 20℃; for 2h; |
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