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CAS No. : | 1095823-39-4 | MDL No. : | MFCD18255015 |
Formula : | C6H4ClF3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RVHOCQUEFYITIV-UHFFFAOYSA-N |
M.W : | 196.56 | Pubchem ID : | 53420311 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.65 |
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) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | 2.02 |
Log Po/w (WLOGP) : | 3.5 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 2.33 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.64 |
Solubility : | 0.455 mg/ml ; 0.00232 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.46 |
Solubility : | 0.675 mg/ml ; 0.00343 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.17 |
Solubility : | 0.132 mg/ml ; 0.000673 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
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 |
---|---|---|
65% | With 1,3-dichloro-5,5-dimethylhydantoin In N,N-dimethyl-formamide at 20℃; for 2 h; | Synthesis of Compound A.6. To a solution of 2-amino-4-trifluoropyridine (2.00 g, 0.0123 mol) in DMF (4 mL, 0.05 mol) was added a solution of 1,3-dichloro-5,5-dimethylhydantoin (1.4 g, 0.0074 mol) in DMF (4 mL) dropwise. The reaction was stirred at RT for 2 hr, whereupon the reaction mixture was diluted with ether (80 mL) and washed with water (10 mL). The organic phase was dried and concentrated to give the crude product, which was purified on combiflash (0-20percent EtOAc/Hexanes) to give compound A.6 as light yellow oil. (65percent yield); 1H NMR: (DMSO-d6) δ 8.16 (s, 1H), 6.87 (s, 1H), 6.76 (brs, 1H); MS: m/z 197 [M+1]+. |
65% | With 1,3-dichloro-5,5-dimethylhydantoin In N,N-dimethyl-formamide at 20℃; for 2 h; | To a solution of 2-amino-4-trifluoropyridine (2.00 g, 0.0123 mol) in DMF (4 mL, 0.05 mol) was added a solution of 1,3-dichloro-5,5-dimethylhydantoin (1.4 g, 0.0074 mol) in DMF (4 mL) dropwise. The reaction was stirred at RT for 2 hr, whereupon the reaction mixture was diluted with ether (80 mL) and washed with water (10 mL). The organic phase was dried and concentrated to give the crude product, which was purified on combiflash (0-20percent EtOAc/Hexanes) to give compound A.6 as light yellow oil. (65percent yield); 1H NMR: (DMSO-d6) δ 8.16 (s, 1 H), 6.87 (s, 1 H), 6.76 (brs, 1 H); LCMS: m/z 197 [M+1]+. |
65% | at 20℃; | To a solution of 2-amino^l- trifluoromethyl-pyridine (2.00 g, 0.0123 mol) in DMF (4 mL, 0.05 mol) was added a solution of 1,3-dichloro-5,5- dimethylhydantoin (1.4 g, 0.0074 mol) in DMF (4 mL) dropwise. The reaction was stirred at room temperature for 2 hr, whereupon the reaction mixture was diluted with ether (80 mL) and washed with water (10 mL). The organic phase was dried and concentrated to give the crude product, which was purified on combiflash (0-20percent EtOAc/Hexanes) to give compound G.5 as light yellow oil. (65percent yield); 1H NMR: (DMSO-d6) δ 8.16 (s, 1H), 6.87 (s, 1H), 6.76 (brs, 1H); LCMS: m/z 197 [M+l]. |
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