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[ CAS No. 865815-09-4 ] {[proInfo.proName]}

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Chemical Structure| 865815-09-4
Chemical Structure| 865815-09-4
Structure of 865815-09-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 865815-09-4 ]

CAS No. :865815-09-4 MDL No. :MFCD12757290
Formula : C9H11ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :RSQQUJNUAPWZKX-RGMNGODLSA-N
M.W : 225.64 Pubchem ID :53484853
Synonyms :

Calculated chemistry of [ 865815-09-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.89
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.132 mg/ml ; 0.000586 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.189 mg/ml ; 0.00084 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.098 mg/ml ; 0.000435 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 865815-09-4 ]

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 [ 865815-09-4 ]

* 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 [ 865815-09-4 ]

[ 865815-09-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 865815-09-4 ]
  • [ 1332827-99-2 ]
  • 2
  • [ 865815-09-4 ]
  • [ 127733-39-5 ]
YieldReaction ConditionsOperation in experiment
70% With sodium hydroxide; In water; at 20.0℃; for 1.0h; To a 50-mL round-bottom flask was added 70.3 (320 mg, 1.43 mmol, 1.00 equiv) and sodium hydroxide (80 mg, 2.00 mmol, 1.40 equiv) in H20 (20 mL). The resulting solution was stirred for 1 h at room temperature and was then extracted with EtOAc (20 mL). The organic layer was combined and concentrated under reduced pressure. This afforded 190 mg (70%>) of the title compound as light yellow oil.
  • 4
  • [ 17408-14-9 ]
  • [ 865815-09-4 ]
  • 5
  • [ 437762-07-7 ]
  • [ 865815-09-4 ]
  • 6
  • [ 444643-02-1 ]
  • [ 865815-09-4 ]
  • 7
  • C12H14F3NOS [ No CAS ]
  • [ 865815-09-4 ]
  • 8
  • [ 447-61-0 ]
  • [ 865815-09-4 ]
  • 9
  • (R)-2-methyl-N-((1S)-1-(2-(trifluoromethyl)phenyl)ethyl)propane-2-sulfinamide [ No CAS ]
  • [ 865815-09-4 ]
YieldReaction ConditionsOperation in experiment
60% With hydrogenchloride; In 1,4-dioxane; methanol; at 20.0℃; for 1.0h; To a stirred solution of 70.2 (700 mg, 2.39 mmol, 1.00 equiv) in CH3OH (4 mL) was added 4N HCI in 1 ,4-dioxane (2 mL) dropwise. The resulting solution was stirred for 1 h at room temperature and then concentrated under reduced pressure. Solid was precipitated by the addition of Et20 (5 mL). The solid was filtered and dried affording title compound as a white solid (0.32 g, 60%).
  • 10
  • [ 865815-09-4 ]
  • (S)-3-isopropyl-6-((1-(2-(trifluoromethyl)phenyl)ethyl)amino)pyrimidine-2,4(1H,3H)-dione [ No CAS ]
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