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CAS No. : | 654671-78-0 | MDL No. : | MFCD09952339 |
Formula : | C16H18F6N5O5P | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IQFYVLUXQXSJJN-SBSPUUFOSA-N |
M.W : | 505.31 | Pubchem ID : | 6451150 |
Synonyms : |
MK-0431 phosphate;(–)-Sitagliptin (phosphate);(R)-Sitagliptin;ONO-5435;MK-431;INN
|
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 14.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 101.52 |
TPSA : | 164.61 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -11.99 cm/s |
Log Po/w (iLOGP) : | 1.15 |
Log Po/w (XLOGP3) : | -3.67 |
Log Po/w (WLOGP) : | 2.97 |
Log Po/w (MLOGP) : | 1.34 |
Log Po/w (SILICOS-IT) : | 3.08 |
Consensus Log Po/w : | 0.97 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.51 |
Solubility : | 156.0 mg/ml ; 0.308 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.8 |
Solubility : | 3190.0 mg/ml ; 6.31 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -4.81 |
Solubility : | 0.00784 mg/ml ; 0.0000155 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.87 |
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 |
---|---|---|
In water;Purification / work up; | The above crystalline monohydrate was dissolved in water at a concentration of approximately 50 mg/mL. The mixture was agitated until no solid material was apparent, and the solution was filtered through a 0.2 mum filter into a clean container. The solution was then frozen using a dry ice/methanol bath. The sample was pulled under vacuum to remove the solvent and leave a fluffy, white amorphous solid. The solid displays no reflections when analyzed be X-ray powder diffraction. | |
at 58 - 140℃; for 1 - 8h; | Form IV was prepared by heating the above monohydrate at 120 C for about 2 h or by heating the monohydrate above 58 C for about 8 h. Form IV is metastable and converts into the crystalline monohydrate slowly under ambient conditions and rapidly under high relative humidity (98%) at room temperature. Form IV can also be converted to anhydrate Form I in about 1 h at a temperature above 140 C. |