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CAS No. : | 2420-26-0 | MDL No. : | MFCD06252499 |
Formula : | C7H5ClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QNZWAJZEJAOVPN-UHFFFAOYSA-N |
M.W : | 156.57 | Pubchem ID : | 520101 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.86 |
TPSA : | 37.3 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) : | -6.18 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 1.52 |
Log Po/w (WLOGP) : | 1.86 |
Log Po/w (MLOGP) : | 1.39 |
Log Po/w (SILICOS-IT) : | 2.14 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.15 |
Solubility : | 1.12 mg/ml ; 0.00714 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.91 |
Solubility : | 1.92 mg/ml ; 0.0123 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.37 |
Solubility : | 0.663 mg/ml ; 0.00424 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.03 |
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 |
---|---|---|
61.7% | Stage #1: With triethylamine; magnesium chloride In acetone at 25℃; for 0.5 h; Stage #2: for 5 h; Inert atmosphere; Reflux |
General procedure: Into a 1 L 3-necked round-bottomflask was added 3-fluorophenol (33.6 g, 0.3 mol), anhydrous MgCl2 (85.7 g, 0.9mmol), triethylamine (75.9 g, 0.75 mol) and anhydrous acetone (340 mL). Theresulting solution was stirred at 25 °C for 30 min, followed by the addition ofparaformaldehyde (45 g, 1.5 mol). Then the reaction mixture was heated to refluxfor 5 h under a nitrogen atmosphere. Once TLC showed the consumption of startingmaterial, acetone was evaporated under vacuum. The residue was acidified to pH 3with 10percent hydrochloride and extracted with ethyl acetate (3 × 150 mL). Thecombined organic layer was washed with water, dried over anhydrous sodium sulfate,and evaporated in vacuum to afford an oily brownish red oil (18.1 g, 43.1percent in yield)which was used directly in the next reaction (Byun et al. 2008; Uini and Lars 1999). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With 2,3-dicyano-5,6-dichloro-p-benzoquinone In tetrahydrofuran; dichloromethane at 20℃; for 4 h; | 2,3-Dichloro-5,6-dicyano-1-4-benzoquinone (DDQ, 9.92 g, 43.7 mmol) was added to a solution of 5-chloro-2-hydroxymethylphenol in dichloromethane (65 mL) and tetrahydrofuran (15 mL),. The reaction mixture was stirred at room temperature for 4 h. Then, the solvent was evaporated under vacuum and the crude was purified by chromatography on silica to afford the title compound (72percent): 1H NMR (400 MHz, CDCl3) δ 11.17 (s, 1H), 9.86 (s, 1H), 7.49 (d, J= 7.3 Hz, 1H), 7.00 (m, 2H). |
72% | With 2,3-dicyano-5,6-dichloro-p-benzoquinone In tetrahydrofuran; dichloromethane at 20℃; for 4 h; | 2,3-Dichloro-5,6-dicyano-1-4-benzoquinone (DDQ, 9.92 g, 43.7 mmol) was added to a solution of 5-chloro-2-hydroxymethylphenol in dichloromethane (65 mL) and tetrahydrofuran (15 mL). The reaction mixture was stirred at room temperature for 4 h. Then, the solvent was evaporated under vacuum and the crude was purified by chromatography on silica to afford the title compound (72percent): 1H NMR (400 MHz, CDCl3) δ 11.17 (s, 1H), 9.86 (s, 1H), 7.49 (d, J=7.3 Hz, 1H), 7.00 (m, 2H). |
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