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CAS No. : | 222978-02-1 | MDL No. : | MFCD08236861 |
Formula : | C8H6FNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WLQHJQUGYACADR-UHFFFAOYSA-N |
M.W : | 151.14 | Pubchem ID : | 11829631 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.24 |
TPSA : | 44.02 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 : | Yes |
Log Kp (skin permeation) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 1.6 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 1.46 |
Log Po/w (MLOGP) : | 1.28 |
Log Po/w (SILICOS-IT) : | 2.06 |
Consensus Log Po/w : | 1.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.66 |
Solubility : | 3.33 mg/ml ; 0.0221 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 6.48 mg/ml ; 0.0429 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.403 mg/ml ; 0.00267 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
81% | Stage #1: With methanol; ozone In dichloromethane at -78℃; for 0.5 h; Stage #2: With sodium tetrahydroborate In dichloromethane for 1 h; Stage #3: With hydrogenchloride In water |
Into a cooled solution (-78° C.) of 2-fluoro-4-vinylbenzonitrile (1.3 g, 8.8 mmol; see step (i) above) in 40 mL of CH2Cl2 and 5 mL of methanol was bubbled ozone (50 L/h, 29 g/m3) for 30 min. Argon was subsequently bubbled through to remove excess ozone. Sodium borohydride (0.67 g, 0.018 mol) was added and the cooling bath was removed. The mixture was stirred and allowed to react for 1 h. The mixture was evaporated and 2M HCl was added. The mixture was extracted twice with diethyl ether and the combined ether fraction was dried (Na2SO4) and evaporated. The crude product crystallized. Yield: 1.1 g (81percent). 1H NMR (300 MHz, CDCl3) δ7.59 (m, 1H), 7.3-7.2 (m, 2H), 4.79 (d, 2H), 2.26 (t, 1H) |
81% | Stage #1: With ozone In methanol; dichloromethane at -78℃; for 0.5 h; Stage #2: With sodium tetrahydroborate In methanol; dichloromethane at -78℃; for 1 h; |
Into a cooled solution [(-78°C)] of 2-fluoro-4-vinylbenzonitrile (1.3 g, 8.8 mmol; see step (i) above) in 40 mL of [CH2CI2] and 5 mL of methanol was bubbled ozone (50 [L/H,] 29 [G/M3)] for 30 min. Argon was subsequently bubbled through to remove excess ozone. Sodium borohydride (0.67 g, 0.018 mol) was added and the cooling bath was removed. The mixture was stirred and allowed to react for 1 h. The mixture was evaporated and 2M HCI was added. The mixture was extracted twice with diethyl ether and the combined ether fraction was dried [(NA2SO4)] and evaporated. The crude product crystallised. Yield: 1.1 g (81percent). 'H NMR (300 MHz, [CD3) 6] 7.59 (m, 1H), 7.3-7. 2 (m, 2H), 4.79 (d, 2H), 2.26 [(T, I H)] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With pyridinium chlorochromate In dichloromethane at 20℃; for 4 h; | Example 16b Preparation of 2-Fluoro-4-formyl-benzonitrile Pyridinium chlorochromate (7.39 g, 34.27 mmol) is added to a solution of 2-fluoro-4-hydroxymethyl-benzonitrile (5.18 g, 34.27 mmol) in dichloromethane (150 mL), and the mixture is stirred at room temperature for 4 hours. The reaction mixture is passed through a short silica gel pad, eluding with additional dichloromethane. The filtrate is concentrated to afford 2-Fluoro-4-formyl-benzonitrile as a white solid (4.6 g, 90percent). |
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