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CAS No. : | 1033836-12-2 | MDL No. : | MFCD18206776 |
Formula : | C19H19F4N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 381.37 | Pubchem ID : | - |
Synonyms : |
Prostaglandin D Synthase (hematopoietic-type) Inhibitor I;H-PGDS Inhibitor I;MDK36122
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.37 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 96.36 |
TPSA : | 45.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 3.16 |
Log Po/w (XLOGP3) : | 3.6 |
Log Po/w (WLOGP) : | 4.94 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 4.05 |
Consensus Log Po/w : | 3.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.41 |
Solubility : | 0.015 mg/ml ; 0.0000393 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.24 |
Solubility : | 0.0221 mg/ml ; 0.000058 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.54 |
Solubility : | 0.000109 mg/ml ; 0.000000286 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.58 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl acetamide; at 20℃; for 2h; | 1-(2,2,2-Trifluoroethyl)piperidin-4-amine was synthesized as in steps a-c of Example 1. To a 250 mL round bottom flask containing <strong>[582325-22-2]6-(3-fluorophenyl)pyridine-3-carboxylic acid</strong> (see Example 3, Step A)(2.01 g, 9.25 mmol ) in DMA (35 mL) was added EDAC/EDC*HCl(1.95 g, 10.2 mmol), HOBt (1.38 g, 10.2 mmol), 1-(2,2,2-trifluoroethyl)piperidin-4-amine (1.85 g, 10.2 mmol) and NMM (2.23 mL, 20.4). After stirring at room temperature for 2 hours the reaction mixture was diluted with water (100 mL) and the resulting solid filtered and dried to give the desired product (2.96 g). LCMS (ES+) 4.55 min (TIC, 90%; 1H NMR purity >95%);1H NMR (400 MHz, DMSO-d6) ppm 1.60 (dq, J=11.84, 3.48 Hz, 2 H) 1.81 (d, J=10.62 Hz, 2 H) 2.44 (t, J=11.16 Hz, 2 H) 2.50 (br. s., 2 H) 2.94 (d, J=11.53 Hz, 2 H) 3.74-3.87 (m, 1 H) 7.32 (dt, J=8.37, 2.29 Hz, 1 H) 7.57 (q, 1 H) 7.96 (d, J=10.43 Hz, 1 H) 8.01 (d, J=7.69 Hz, 1 H) 8.14 (d, J=8.24 Hz, 1 H) 8.28 (dd, J=8.24, 2.20 Hz, 1 H) 8.49 (d, J=7.50 Hz, 1 H) 9.07 (d, J=1.83 Hz, 1 H); MS(ES+) 382 (M+1); HRMS (TOF, ES+) calculated for C19H19F4N3O+H+: 382.1542; observed 382.1548. |