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CAS No. : | 1189444-94-7 | MDL No. : | MFCD09743689 |
Formula : | C9H9ClF3N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CBYBNUMRYGBXOS-UHFFFAOYSA-N |
M.W : | 267.64 | Pubchem ID : | 46738256 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.77 |
TPSA : | 38.25 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) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 2.42 |
Log Po/w (XLOGP3) : | 2.17 |
Log Po/w (WLOGP) : | 2.76 |
Log Po/w (MLOGP) : | 1.49 |
Log Po/w (SILICOS-IT) : | 2.53 |
Consensus Log Po/w : | 2.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.0 |
Solubility : | 0.27 mg/ml ; 0.00101 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.61 |
Solubility : | 0.663 mg/ml ; 0.00248 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.34 |
Solubility : | 0.122 mg/ml ; 0.000455 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.22 |
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 |
---|---|---|
42% | With N-ethyl-N,N-diisopropylamine; at 120℃; for 4h;Microwave irradiation; | To a reaction mixture of 15A were (i?)-piperidine-3-carboxylic acid (100 mg, 0.77 mmol) and diisopropylethylamine (134 mu., 0.77 mmol), and the reaction was heated at 120°C in a microwave for four hours. The reaction mixture was purified directly by MS- HPLC to afford Intermediate 15 (69 mg, 42percent). LCMS (method A): m/z 361.2 (M+H)+. NMR (CD3OD): delta 5.90 (s, 1H), 4.40 (d, 1H), 4.14 (d, 1H), 3.72 (t, 4H), 3.58 (t, 4H), 3.29-3.09 (m, 2H), 2.50 (m, 1H), 2.09 (m, 1H), 1.77 (m, 2H), 3 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 20℃; for 1h; | A mixture of 4,6-Dichloro-2-(trifluoromethyl)pyrimidine (70 mu, 0.46 mmol), morpholine (38 mu, 0.44 mmol) and diisopropylethylamine (80 mu, 0.46 mmol) in DMSO (0.5 mL) was stirred at room temperature for one hour to afford Intermediate 15A. LCMS (method A): m/z 268.1 (M+H)+. The reaction mixture was used directly in the next reaction. |
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