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CAS No. : | 405230-93-5 | MDL No. : | MFCD18261567 |
Formula : | C5H5ClFN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PSULFTVHYISNAH-UHFFFAOYSA-N |
M.W : | 161.56 | Pubchem ID : | 22284032 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 38.01 |
TPSA : | 64.93 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) : | -6.9 cm/s |
Log Po/w (iLOGP) : | 1.09 |
Log Po/w (XLOGP3) : | 0.55 |
Log Po/w (WLOGP) : | 1.47 |
Log Po/w (MLOGP) : | 0.24 |
Log Po/w (SILICOS-IT) : | 1.06 |
Consensus Log Po/w : | 0.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.63 |
Solubility : | 3.77 mg/ml ; 0.0233 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.49 |
Solubility : | 5.28 mg/ml ; 0.0327 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.19 |
Solubility : | 1.04 mg/ml ; 0.00643 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
79% | With aminosulfonic acid In methanol for 16 h; Inert atmosphere; Reflux | Sulfamic acid (187 jtL, 4.15 mmol) was added to a solution of 2-chloro-5-fluoropyridine- 3,4-diamine (commercially available from Bellen, Beijing, China) (670 mg, 4.15 mmol) and ethyl orthoformate (2.76 mL, 16.6 mmol) in MeOH (10 mL) and the mixture was heated at reflux for 16 h. Thereafter, the mixture was cooled to RT, diluted with saturated aqueous NaHCO3, and extracted with DCM. The DCM extracts were combined, washed with brine, dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified on a silica gel column, employing a gradient of 0-20percent MeOH in DCM, to afford 4.1 (560 mg, 3.26 mmol, 79percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With hydrogen In ethanol for 2 h; | A mixture of 4-amino-2-chloro-5-fluoro-3-nitropyridine (0.45 g, 2.3 mmol) and 0.6 g of Raney nickel in 10 mL of anhydrous ethyl alcohol was hydrogenated at 36 psi in a Parr hydrogenation apparatus for 2 hrs when TLC showed that the starting material had disappeared. The catalyst was removed by filtration and washed carefully with ethyl alcohol (2 x 10 mL). The combined filtrate was evaporated in vacuo to give a residue, which was purified by silica gel chromatography (CH2Cl2:EtOH, 20:1) to give the desired product (0.26 g, yield: 68percent) 1H MR (DMSO-d6, 400 MHz) δ 7.45 (d, J = 2.0 Hz, 1 H), 5.80 (br s, 2 H), 4.98 (br s, 2 H). |
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