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[ CAS No. 503614-92-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 503614-92-4
Chemical Structure| 503614-92-4
Structure of 503614-92-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 503614-92-4 ]

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Product Citations

Product Details of [ 503614-92-4 ]

CAS No. :503614-92-4 MDL No. :MFCD22376657
Formula : C25H24N4O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PPUHOTDYJQGTAE-UHFFFAOYSA-N
M.W : 460.48 Pubchem ID :22240440
Synonyms :

Calculated chemistry of [ 503614-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.28
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 131.57
TPSA : 104.97 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.0128 mg/ml ; 0.0000278 mol/l
Class : Moderately soluble
Log S (Ali) : -4.75
Solubility : 0.0081 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.48
Solubility : 0.00153 mg/ml ; 0.00000332 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.48

Safety of [ 503614-92-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 503614-92-4 ]

* 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 [ 503614-92-4 ]

[ 503614-92-4 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 545445-44-1 ]
  • [(4-methoxyphenyl)hydrazino]chloroacetic acid ethyl ester [ No CAS ]
  • [ 503614-92-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; triethylamine; In water; A solution of 5,6-dihydro-3- (4-morpholinyl) -1- [4- (2-oxo-1-piperidinyl) phenyl]2 (1H) -pyridone and ethyl [(4-methoxyphenyl) hydrazino] chloroacetate,In the triethylamine for the acid binding agent under the conditions of condensation, and then by hydrochloric acid deprotection,The resulting intermediates,In the ethylene glycol under high temperature conditions with ammonia for ammonia reaction in the preparation of an average of apixaban, the purity of 95.4%.
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Technical Information

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