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CAS No. : | 171366-19-1 | MDL No. : | MFCD03095295 |
Formula : | C6H5FINO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FQCZQIGAGKWNEA-UHFFFAOYSA-N |
M.W : | 253.01 | Pubchem ID : | 11021396 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.04 |
TPSA : | 33.12 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) : | -7.1 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 1.05 |
Log Po/w (WLOGP) : | 1.59 |
Log Po/w (MLOGP) : | 1.25 |
Log Po/w (SILICOS-IT) : | 2.59 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.45 |
Solubility : | 0.901 mg/ml ; 0.00356 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.34 |
Solubility : | 11.7 mg/ml ; 0.0461 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.09 |
Solubility : | 0.206 mg/ml ; 0.000815 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.83 |
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 |
---|---|---|
62 % | With n-butyllithium; sodium borohydrid; diisopropylamine In tetrahydrofuran; ethyl acetate | EXAMPLE 1 2-Fluoro-4-iodo-3-(hydroxymethyl)pyridine To a solution of LDA, freshly prepared from diisopropylamine (0.63 mL, 4.49 mmol) and n-BuLi (4.49 mmol) in THF (10 mL) at -78° C., is cannulated a solution of 2-fluoro-3-iodopyridine (1 g, 4.48 mmol) in 2 mL of THF, and the mixture is stirred for 1 hour at -78° C. under nitrogen. Ethyl formate (1.1 mL, 13.6 mmol) is added to the reaction mixture at -78° C. and stirring is continued for 30 min. The reaction is quenched with saturated sodium bicarbonate solution at -78° C. and allowed to warm to room temperature. Sodium borohydride (0.34 g, 8.99 mmol) is slowly added to the reaction mixture and then stirred for 30 min. The mixture is extracted with ethyl acetate. The combined ethyl acetate extracts are washed with brine, dried (MgSO4) and concentrated in vacuo. The residue is purified by radial plc (silica gel, hexanes, 10percent EtOAc/hexanes, 20percent EtOAc/hexanes) to afford 708 mg (62 percent) of the product as a white solid having a mp of 69°-70° C. Elemental Analysis for C6 H5 FINO: theory: C 28.48, H 1.99, N 5.54; found: C 28.55, H 1.94, N 5.48. IR (KBr): cm1 3336, 1584, 1541, 1446, 1401, 1264, 1218, 1003, 870, 833,803,761,577. 1 H NMR (CDCl3): δ7.79-7.82 (d, 1H,J=5 Hz), 7.66-7.68 (d, 1H, J=5 Hz), 4.82-4.86 (d, 2H, J=7 Hz), 1.99-2.04 (t, 1H, J=14 Hz). 13 C NMR (CDCl3): δ 162.29, 159.05, 147.30, 147.09, 132.79, 132.73,126.14, 125.73, 114.21, 62.24. |
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