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[ CAS No. 872365-91-8 ] {[proInfo.proName]}

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Chemical Structure| 872365-91-8
Chemical Structure| 872365-91-8
Structure of 872365-91-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 872365-91-8 ]

CAS No. :872365-91-8 MDL No. :MFCD16140194
Formula : C6H4BrF2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZTBGDNNRDRISQZ-UHFFFAOYSA-N
M.W : 208.00 Pubchem ID :10104489
Synonyms :

Calculated chemistry of [ 872365-91-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.0
TPSA : 12.89 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.165 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.743 mg/ml ; 0.00357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0673 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 872365-91-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310+P330-P302+P352-P305+P351+P338 UN#:2810
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 872365-91-8 ]

* 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.

  • Downstream synthetic route of [ 872365-91-8 ]

[ 872365-91-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1166829-70-4 ]
  • [ 872365-91-8 ]
  • ethyl 2-(4-(6-(difluoromethyl)pyridin-2-yl)cyclohex-3-enyl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; at 110℃; for 20h;Inert atmosphere; To the reaction mixture of 2-bromo-6-(difluoromethyl)pyridine (1.55 g, 7.45 mmol), ethyl 2-(4-(4,4 ,5 ,5 -tetramethyl- 1,3 ,2-dioxaborolan-2-yl)cyclohex-3 -en-iyl)acetate (2.52 g, 8.57 mmol) in 1,4-Dioxane (20 mL) was added K2C03 (7.45 mL, 22.36 mmol) solution and the resulting mixture was purged with nitrogen stream for 3mm, followed by addition of Pd(Ph3P)4 (0.43 1 g, 0.373 mmol) and the reaction mixture was further purged with nitrogen stream and then heated at 110 C under nitrogen for 20 h. The reaction mixture was diluted with brine and ethyl acetate. The organic layer was separated, dried over MgSO4. The filtrate was concentrated in vacuo.and the residue was purified via silica gel flash column chromatography, eluting with 0-20% ethyl acetate inhexane to give Intermediate 231A (oil, 2.2 g, 7.45 mmol, 99% yield). LC-MS Anal.Calc’d for C,6H,9F2N02, 295.14, found [M+H] 296.2 . T = 1.10 mm (Method A). ‘HNMR (400MHz, METHANOL-d4) ö: 7.92 - 7.80 (m, 1H), 7.60 (dd, J=8.0, 0.8 Hz, 1H),7.47 (d, J7.7 Hz, 1H), 6.71 (dd, J3.1, 2.0 Hz, 1H), 6.65 - 6.44 (m, 1H), 4.20 - 4.08 (m,2H), 2.79 - 2.65 (m, 1H), 2.56 - 2.39 (m, 2H), 2.36 (d, J=7.0 Hz, 2H), 2.20 - 1.92 (m, 3H),1.48 (dtd,J=13.0, 10.6, 5.5 Hz, 1H), 1.30- 1.22 (m, 3H)
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