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CAS No. : | 1290191-73-9 | MDL No. : | MFCD23106311 |
Formula : | C10H19FN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CVHJEFDRBTZVEL-SFYZADRCSA-N |
M.W : | 218.27 | Pubchem ID : | 72207953 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.35 |
TPSA : | 55.56 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) : | -7.08 cm/s |
Log Po/w (iLOGP) : | 2.27 |
Log Po/w (XLOGP3) : | 0.78 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 1.01 |
Log Po/w (SILICOS-IT) : | 0.35 |
Consensus Log Po/w : | 1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.49 |
Solubility : | 7.12 mg/ml ; 0.0326 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.53 |
Solubility : | 6.48 mg/ml ; 0.0297 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.97 |
Solubility : | 23.3 mg/ml ; 0.107 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 | 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 |
---|---|---|
With potassium phosphate; bis(tri-tert-butylphosphine)palladium; at 100.0℃; for 20.0h; | A solution of methyl 2-chloroquinoline (15.0 mg, 0.092 mmol), tert-buiy (3S,4R)-3-amino-4-fluoropiperidine-l-carboxylate (31.1 mg, 0.101 mmol), bis(tri-tert- butylylphosphine)palladium (1.8 mg, 0.0037 mmol), and tripotassium phosphate (58.4 mg, 0.275 mmol) in DMA (0.2 mL) was heated to 100 C for 20 h. The reaction mixture was filtered, and purified by HPLC using a reversed phase C 18 column and eluting with a gradient of H20:CH3CN:CF3C02H - 90: 10:0.1 to 5:95:0.1. The desired fractions were concentrated to yield the title compound. MS: m/z = 346 (M + 1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57.7% | With N-ethyl-N,N-diisopropylamine; In ethanol; at 110.0℃; for 12.0h; | After 3,4,6-tricMoro-lH-pyrazolo[3,4-d]pyrimidine (350.0 mg, 1.5 mrnol) was dissolved in ethanol (50 mL), N,N- diisopropylethylamine (391.8 iL, 2.3 mmol) and tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-l-carboxylate (490.9 mg, 2.3 mmol) were added thereto. The reaction mixture was stirred at 110 C for 12 hours. The organic layer was isolated, treated with magnesium sulfate, filtered and then concentrated under reduced pressure. The residue was isolated by column chromatography to obtain a title compound (350.0 mg, yield: 57.7%). H NMR (500MHz, CD3OD) delta 5.10-5.00(m, 1H), 4.58-4.50(m, 1H), 3.85-3.80(m, 1H), 3.26-3.16(m, 3H), 2.10-1.89(m, 2H), 1.46(s, 9H) |
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