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CAS No. : | 95652-80-5 | MDL No. : | MFCD10697549 |
Formula : | C7H6ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QXHZQUBXMXEKMX-UHFFFAOYSA-N |
M.W : | 171.58 | Pubchem ID : | 13382638 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.13 |
TPSA : | 39.19 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) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 1.8 |
Log Po/w (XLOGP3) : | 1.58 |
Log Po/w (WLOGP) : | 1.56 |
Log Po/w (MLOGP) : | 0.52 |
Log Po/w (SILICOS-IT) : | 2.12 |
Consensus Log Po/w : | 1.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.17 |
Solubility : | 1.16 mg/ml ; 0.00675 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.01 |
Solubility : | 1.66 mg/ml ; 0.00969 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.333 mg/ml ; 0.00194 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
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: |
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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 |
---|---|---|
76% | Stage #1: With tert.-butyl lithium In tetrahydrofuran; pentane at -78℃; for 1 h; Stage #2: at -78℃; for 1.5 h; Stage #3: With acetic acid In tetrahydrofuran; pentane at 20℃; for 0.5 h; |
Compound 5 was added (4.14 mL, 34.8 mmol) over 5 min to the solution of tert-butyllithium (1.7M in pentane, 22.5 mL, 38.3 mmol) in 69 mL of THF at -78 °C. The reaction mixture was stirred at -78 °C for 1 h, then dimethylformamide (3.5 mL, 45.0 mmol) was added and the mixture was stirred at -78 °C for 1.5 h. After the addition of glacial acetic acid (4.0 mL, 69.0 mmol) , the reaction mixture was allowed to warm to room temperature over a 30-min period and diethyl ether (200 mL) was added. The organic phase was washed with saturated aqueous sodium bicarbonate (50 mL) and brine (50 mL) , and was dried over Na2S04. Concentration under reduced pressure afforded the product which was recrystallized from hexane to yield 4.6 g (76percent) of compound 6 as light yellow solid, mp: 67.0-68.0 °C; 1 H NMR (300 MHz, CDC13) δ[ ppm] : 10.29 (d, J=0.8 Hz, 1H) , 8.05 (d, J=7.9 Hz, 1H) , 7.02 (dd, Jl=7.9 Hz, J2=0.8 Hz, 1H) , 4.08 (s, 3H) ; 13C NMR (75 MHz, CDC13) δ [ppm] :188.0, 164.2, 154.6, 140.0, 117.6, 117.5, 54.8; IR V (ATR cm-1) : 3103, 2869, 1683, 1567, 1468, 1378, 1273, 1005. |
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