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CAS No. : | 40273-47-0 | MDL No. : | MFCD06410686 |
Formula : | C6H4FNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KLKQXQXSZCNWLZ-UHFFFAOYSA-N |
M.W : | 125.10 | Pubchem ID : | 2763003 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 29.58 |
TPSA : | 29.96 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) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 1.11 |
Log Po/w (XLOGP3) : | 0.41 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 0.22 |
Log Po/w (SILICOS-IT) : | 1.94 |
Consensus Log Po/w : | 1.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.3 |
Solubility : | 6.25 mg/ml ; 0.05 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.61 |
Solubility : | 31.0 mg/ml ; 0.248 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.21 |
Solubility : | 0.773 mg/ml ; 0.00618 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.23 |
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 |
---|---|---|
1.12 g | for 3 h; Cooling with ice | Reference Production Example 5 To a mixture of 1.2 g of 3-fluoroisonicotinaldehyde and 5 ml of ethanol was gradually added 0.36 g of sodium borohydride under ice-cooling, and the mixture was stirred under ice-cooling for 3 hours. Water was added to the reaction mixture, and the mixture was extracted twice with ethyl acetate. The organic layers were combined and washed with saturated brine and dried over magnesium sulfate. The resulting mixture was concentrated under reduced pressure to obtain 1.12 g of (3-fluoropyridin-4-yl)methanol. 1H-NMR (CDCl3) δ: 8.43-8.41 (m, 1H), 8.40 (d, J=1.7 Hz, 1H), 7.51-7.47 (m, 1H), 4.85 (d, J=5.1 Hz, 2H), 2.35-2.30 (br m, 1H) |
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