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[ CAS No. 830346-47-9 ] {[proInfo.proName]}

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Chemical Structure| 830346-47-9
Chemical Structure| 830346-47-9
Structure of 830346-47-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 830346-47-9 ]

CAS No. :830346-47-9 MDL No. :MFCD12546645
Formula : C13H10F4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IJRKKZXPXBTHER-UHFFFAOYSA-N
M.W : 302.22 Pubchem ID :22037866
Synonyms :

Calculated chemistry of [ 830346-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.23
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.0
TPSA : 54.86 Ų

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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 3.62
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.175 mg/ml ; 0.00058 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.436 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00237 mg/ml ; 0.00000785 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.33

Safety of [ 830346-47-9 ]

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 [ 830346-47-9 ]

* 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.

  • Upstream synthesis route of [ 830346-47-9 ]
  • Downstream synthetic route of [ 830346-47-9 ]

[ 830346-47-9 ] Synthesis Path-Upstream   1~6

  • 1
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Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 23, p. 7478 - 7485
[2] Patent: WO2005/7164, 2005, A1, . Location in patent: Page 26
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 11, p. 3344 - 3349
[4] Patent: WO2005/7165, 2005, A1, . Location in patent: Page 27
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YieldReaction ConditionsOperation in experiment
63%
Stage #1: for 4 h; Heating / reflux
Stage #2: With toluene-4-sulfonic acid In water; toluene for 1 h; Heating / reflux
(2-Fluoro-6-trifluoromethyl-benzyl)-urea (2.568 g, 10.9 mmol) in toluene (125 niL) was heated briefly to reflux under a Dean-Stark trap. T-butyl acetoacetate (5.0 g) was added and the mixture heated to reflux for 4 hrs. p-Toluenesulfonic acid monohydrate (2.82 g, 14.8 mmol) was added and the reflux was continued for one additional hour. Toluene was displaced with i-PrOH and the volume of the solution was reduced to approximately 30 mL. The solution was stirred overnight at room temp. The crystalline product was filtered and washed with a few mL of i-PrOH to provide 2.01 g (63percent yield) of l-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-lH-pyrimidine-2,4-dione. LCMS (ESI) m/z 303.0 (MH+)
Reference: [1] Patent: WO2009/62087, 2009, A1, . Location in patent: Page/Page column 8
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Reference: [1] Patent: WO2005/7633, 2005, A1, . Location in patent: Page 38
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Reference: [1] Patent: WO2005/113516, 2005, A1, . Location in patent: Page/Page column 21-22
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Reference: [1] Patent: WO2005/113516, 2005, A1,
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  • [ 239087-06-0 ]
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Reference: [1] Patent: WO2005/113516, 2005, A1,
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