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CAS No. : | 6693-08-9 | MDL No. : | MFCD11040435 |
Formula : | C4Cl3FN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XXBZSPPWTVRISV-UHFFFAOYSA-N |
M.W : | 201.41 | Pubchem ID : | 13388993 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.02 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.26 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 3.19 |
Log Po/w (WLOGP) : | 3.0 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 3.45 |
Consensus Log Po/w : | 2.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.54 |
Solubility : | 0.0578 mg/ml ; 0.000287 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.4 |
Solubility : | 0.0797 mg/ml ; 0.000396 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.79 |
Solubility : | 0.033 mg/ml ; 0.000164 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
28% | at 100 - 110℃; for 4 - 8 h; | Part B: 2,4,6-Trichloro-5-fluoropyrimidine. Finely powdered 5-fluoro-6-hydroxy-2,4(1H,3H)-pyrimidinedione (74 g, 0.507 mol) was added portionwise over 30 min to POCI3 (232 mL, 2.5 mol) with stirring (exothermic). Upon complete addition, the mixture was held at 60 0C while N,N,-dimethylaniline (65 mL) was added dropwise by syringe. After addition, the mixture was heated to 100-1 10 0C (internal) until the reaction was judged complete, usually in 4-8 h. The mixture was cooled and the bulk of the remaining POCI3 was removed by careful vacuum distillation at 80-90 0C (some product can be detected in the POCI3 distillate). The remaining residue was poured onto ice (-1 L) and stirred for 30 min, then extracted with ether (1 x 400 mL, 2 x 150 mL). The combined extracts were washed with water and brine, then dried (MgSO4). Filtration and atmospheric distillation of the ether provided the crude product, which was distilled under reduced pressure to provide the product (28.8 g, 28percent) as a low melting white crystalline solid (b.p. 80-85 0C, 12 mm). LCMS: (M+H) +: not detected. |
28% | at 60 - 110℃; Inert atmosphere | Part B: 2,4,6-Trichloro-5-fluoropyrimidine Finely powdered 5-fluoro-6-hydroxy-2,4(1 H,3/-/)-pyrimidinedione (74 g, 0.507 mol) was added portionwise over 30 min to POCI3 (232 mL, 2.5 mol) with stirring (exothermic). Upon complete addition, the mixture was held at 60 °C while Ν,Ν,- dimethylaniline (65 mL) was added dropwise by syringe. After addition, the mixture was heated to 100-1 10 °C (internal) until the reaction was judged complete, usually in 4-8 h. The mixture was cooled and the bulk of the remaining POCI3 was removed by careful vacuum distillation at 80-90 °C (some product can be detected in the POCI3 distillate). The remaining residue was poured onto ice (-1 L) and stirred for 30 min, then extracted with ether (1 x 400 mL, 2 x 150 mL). The combined extracts were washed with water and brine, then dried (MgS04). Filtration and atmospheric distillation of the ether provided the crude product, which was distilled under reduced pressure to provide the product (28.8 g, 28percent) as a low melting white crystalline solid (b.p. 80-85 °C, 12 mm). LCMS: (M+H) +: not detected. |
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