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[ CAS No. 401-73-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 401-73-0
Chemical Structure| 401-73-0
Structure of 401-73-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 401-73-0 ]

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Product Details of [ 401-73-0 ]

CAS No. :401-73-0 MDL No. :MFCD00052748
Formula : C4H3F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :PMTWALQJNWEDLH-UHFFFAOYSA-N
M.W : 152.07 Pubchem ID :459434
Synonyms :

Calculated chemistry of [ 401-73-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.65
TPSA : 41.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 1.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.42
Solubility : 5.75 mg/ml ; 0.0383 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 3.76 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.31
Solubility : 7.28 mg/ml ; 0.0485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.1

Safety of [ 401-73-0 ]

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 [ 401-73-0 ]

* 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 [ 401-73-0 ]

[ 401-73-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2631-77-8 ]
  • [ 868-54-2 ]
  • [ 401-73-0 ]
  • 2,4-diamino-5-[5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7,9-diiodo-5H-chromeno-[2,3-b]pyridine-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With triethylamine; In propan-1-ol; at 98℃; for 4h;Reflux; General procedure: Et3N (0.3 mmol) was added to a stirred solution of salicylaldehyde (3 mmol), 2-aminoprop-1-ene-1,1,3-tricarbonitrile (3 mmol) and 3-trifluoromethyl-2-pyrazolin-5-one in 5 ml of n-PrOH at ambient temperature. Then mixture was refluxed for 4 h. After the reaction was finished and cooled the solid was filtered and dried to isolate pure substituted 2,4-diamino-5-(5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-4-yl)-5H-chromeno[2,3-b]pyridine-3-carbonitrile. In some cases cristallisation from EtOH-DMSO is needed.
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