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[ CAS No. 654671-78-0 ] {[proInfo.proName]}

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Chemical Structure| 654671-78-0
Chemical Structure| 654671-78-0
Structure of 654671-78-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 654671-78-0 ]

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

Calculated chemistry of [ 654671-78-0 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.87

Safety of [ 654671-78-0 ]

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:

Application In Synthesis of [ 654671-78-0 ]

* 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.

  • Downstream synthetic route of [ 654671-78-0 ]

[ 654671-78-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 654671-77-9 ]
  • sitagliptin phosphate [ No CAS ]
YieldReaction ConditionsOperation 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.
  • 2
  • sitagliptin phosphate [ No CAS ]
  • [ 654671-77-9 ]
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