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[ CAS No. 705-24-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 705-24-8
Chemical Structure| 705-24-8
Chemical Structure| 705-24-8
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Product Details of [ 705-24-8 ]

CAS No. :705-24-8 MDL No. :MFCD08436597
Formula : C5HCl2F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFWVAJQVYBRTCL-UHFFFAOYSA-N
M.W : 216.98 Pubchem ID :15713197
Synonyms :

Calculated chemistry of [ 705-24-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.05
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 3.95
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.3
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) : -3.41
Solubility : 0.0843 mg/ml ; 0.000388 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.12 mg/ml ; 0.000553 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0362 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 705-24-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338-P310 UN#:2922
Hazard Statements:H301-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 705-24-8 ]

* 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 [ 705-24-8 ]
  • Downstream synthetic route of [ 705-24-8 ]

[ 705-24-8 ] Synthesis Path-Upstream   1~3

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  • [ 705-24-8 ]
  • [ 1514-96-1 ]
Reference: [1] Patent: CN106883185, 2017, A,
  • 2
  • [ 672-47-9 ]
  • [ 705-24-8 ]
YieldReaction ConditionsOperation in experiment
78.8% With trichlorophosphate In water; triethylamine EXAMPLE 2
4,6-Dichloro-2-trifluoromethylpyrimidine, Compound V, Step 2
4,6-Dihydroxy-2-trifluoromethylpyrimidine (VI; 540 g; 3.0 M) was stirred with phosphorous oxychloride (1300 mL; 2147 g; 14.0 M) in a 5 L round-bottom flask with mechanical stirrer and triethylamine (607 g; 6.0 M) was added over 1 hr.
After the exotherm, the reaction was heated on a stem-bath for 3 hr.
The reaction mixture was cooled to 40°, and then it was poured with stirring into a mixture of 10 kg ice and 2 kg water.
The mixture was extracted with 4*0.5 L methylene chloride.
The combined extracts were dried (MgSO4) and filtered.
The filtrate was concentrated in vacuo to give the crude compound V.
When further purification was desired, the crude V was distilled at 48°-50°/2 mm using a steam-bath (Lit. b.p. 38°/1 mm) to give a colorless liquid.
The purified yield was 78.8percent.
Anal. Calcd. for C5 HCl2 F3 N2: C, 27.68; H, 0.47; N, 12.91.
Found: C, 27.45; H, 0.39; N, 12.86.
31.4 g at 5 - 105℃; for 4 h; To the reaction flask was added phosphorus oxychloride 144.1 g,Stirring 2-trifluoromethyl-4, 6-dihydroxypyrimidine 36g, stirring,Cooling to 5 ~ 10 ° C dropping triethylamine 55.4 mL, dropwise warming to 100 ~ 105 ° C for 4 hours,After the control reaction qualified, the control 0 ~ 5 The reaction solution was added to ice water, after stirring,Then add dichloromethane and stir the layers, add methylene chloride in the aqueous phase to extract, combine the organic phases, wash,Filtration and drying gave the crude product. The crude product was distilled to collect the steamed product, 31.4 g of a colorless liquid,Yield 72.4percent, HPLC 99.9percent.
Reference: [1] Patent: US4963678, 1990, A,
[2] Patent: WO2005/95357, 2005, A2, . Location in patent: Page/Page column 140; 141
[3] Patent: CN106883185, 2017, A, . Location in patent: Paragraph 0018
  • 3
  • [ 705-24-8 ]
  • [ 124-40-3 ]
  • [ 866648-53-5 ]
Reference: [1] Patent: WO2005/95357, 2005, A2, . Location in patent: Page/Page column 140; 141
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