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CAS No. : | 89510-90-7 | MDL No. : | MFCD16622225 |
Formula : | C5H4ClFN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PANPPUXFOOUHIF-UHFFFAOYSA-N |
M.W : | 146.55 | Pubchem ID : | 22284035 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.61 |
TPSA : | 38.91 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) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 1.29 |
Log Po/w (XLOGP3) : | 1.23 |
Log Po/w (WLOGP) : | 1.88 |
Log Po/w (MLOGP) : | 0.85 |
Log Po/w (SILICOS-IT) : | 1.77 |
Consensus Log Po/w : | 1.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.02 |
Solubility : | 1.41 mg/ml ; 0.00962 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.64 |
Solubility : | 3.32 mg/ml ; 0.0227 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.54 |
Solubility : | 0.424 mg/ml ; 0.00289 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
91% | With hydrogen In ethanol for 3 h; | 4-Amino-2-chloro-5-fluoropyridine (12). A mixture of 2-chloro-5-fluoro-4-nitropyridine-1-oxide (11, 1.3 g, 6.8 mmol) and 1.6 g of Raney nickel in 80 mL of anhydrous ethyl alcohol was hydrogenated at 40 psi in a Parr hydrogenation apparatus for 3 h when TLC showed that the starting material had disappeared and a new spot was detected (CH2Cl2/EtOAc, 4:1, v/v, Rf 0.78 and 0.71, for the starting material and the product, respectively). The catalyst was removed by filtration and washed carefully with ethyl alcohol. The filtrate and washings were combined and evaporated in vacuo to give 0.9 g (91percent) of product as an off-white solid. A small analytical sample was purified by recrystallization from hot water to afford white crystals: mp 110-111° C.; 1H NMR (CDCl3) δ 4.50 (br s, 2H, NH2, D2O exchangeable), 7.15 (d, 1H, 3-H, J=6 Hz), 7.95 (d, 1H, 6-H, J=2 Hz). Analysis calculated for C5H4ClFN2: C, 40.97; H, 2.75; N, 19.12. Found: C, 41.18; H, 2.39; N, 18.89. |
44% | With hydrogen In ethanol for 3 h; | A mixture of 2-chloro-5-fluoro-4-nitropyridine-l-oxide (0.75 g, 3.9 mmol) and 0.8 g of Raney nickel in 40 niL of anhydrous ethyl alcohol was hydrogenated at 40 psi in a Parr hydrogenation apparatus for 3 hrs when TLC showed that the starting material had disappeared and a new product spot was detected. The catalyst was removed by filtration and washed carefully with ethyl alcohol (2 x 20 niL). Combined filtrate was evaporated in vacuo to give the desired product 4-Amino-2-chloro-5-fluoropyridine (0.25 g, yield: 44percent). 3/4 NMR (CDC13, 400 MHz) δ 7.95 (d, J = 2.0 Hz, 1H), 6.65 (d, J= 6.0 Hz, 1H), 4.52 (br s, 2H). LCMS(ESI) m/z: 1 13.4 [M+H+]. |
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