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[ CAS No. 886374-01-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 886374-01-2
Chemical Structure| 886374-01-2
Chemical Structure| 886374-01-2
Structure of 886374-01-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886374-01-2 ]

CAS No. :886374-01-2 MDL No. :MFCD07375056
Formula : C6H5ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :URXHTRZQQSCUAD-UHFFFAOYSA-N
M.W : 161.56 Pubchem ID :46738734
Synonyms :

Calculated chemistry of [ 886374-01-2 ]

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 : 35.7
TPSA : 22.12 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.628 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.7 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.148 mg/ml ; 0.000918 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 886374-01-2 ]

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 [ 886374-01-2 ]

* 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 [ 886374-01-2 ]

[ 886374-01-2 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 886374-01-2 ]
  • [ 73183-34-3 ]
  • [ 1310384-35-0 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; for 21h;Inert atmosphere; A stirred mixture of <strong>[886374-01-2]5-chloro-3-fluoro-2-methoxypyridine</strong> (0.33 g, 2.0 mmol), bis(pinacolato)diboron (0.58 g, 2.3 mmol), [l,l-bis(diphenylphosphino)- ferrocene]palladium(II) chloride, complex with DCM (0.17 g, 0.21 mmol), and potassium acetate (0.61 g, 6.17 mmol) in dry 1,4-dioxane (8.0 mL) was purged three times with argon and placed under vacuum three times. The mixture was heated to and monitored with LC-MS and TLC. After 21 h, the reaction was cooled to rt then filtered through Celite. The organic solvent was removed under reduced pressure, and the black residue was identified as 3-fluoro-2- methoxy-5-(4,4,5,5-tetramethyl-l ,3,2-dioxaborolan-2-yl)pyridine and used without purification. Mass Spectrum (pos.) m/e: 254.0 (M+H)+.
1.01 g With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; dichloromethane; at 100℃;Inert atmosphere; Nitrogen gas was purged through a mixture of 5-chloro-3-fluoro-2-methoxy- pyridine (700 mg, 4.33 1 mmol), bis(pinacolato)diboron (1.32 g, 5.198 mmol) and potassium acetate (1.27 g, 12.993 mmol) in 1,4-dioxane (10 mL) for 30 mm. Then, [1,1-bis- (diphenylphosphino)-feffocene]palladium(II)chloride complex with DCM (353 mg, 0.433 mmol) was added. Nitrogen gas purging was continued for another 5 mm. The reaction mixture was heated at 100 C overnight. The reaction was monitored by LCMS. After completion of reaction, the mixture was cooled to RT, then filtered through a celite bed. The organic solvent was removed under reduced pressure and the residue obtained was triturated with pentane. The pentane layer was taken and concentrated to obtain 1.01 g of 3-fluoro-2- methoxypyridine-5-boronic acid pinacol ester which was used as such for next step without further purification.
  • 2
  • [ 886374-01-2 ]
  • 5,7-difluoro-N-(5'-fluoro-6'-methoxy-6-morpholino-3,3'-bipyridin-4-yl)-3-methyl-2-(pyridin-2-yl)quinolin-4-amine [ No CAS ]
  • 3
  • [ 886374-01-2 ]
  • 3-(5-fluoro-6-methoxypyridin-3-yl)-1-(6-methyl-1,2,3,4-tetrahydroquinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ No CAS ]
  • 4
  • [ 886374-01-2 ]
  • 3-(5-fluoro-6-methoxypyridin-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ No CAS ]
  • 5
  • [ 886374-01-2 ]
  • 1-(3-(4-amino-3-(5-fluoro-6-methoxypyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-6-methyl-3,4-dihydroquinolin-1(2H)-yl)prop-2-en-1-one [ No CAS ]
  • 6
  • [ 124-38-9 ]
  • [ 886374-01-2 ]
  • C7H5ClFNO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% To a solution of compound 2 (3.6g, 17.56mmol, 1 eq) in Dry THF (20ml_), a solution of nBuLi (1.6M in hexane, 1 .5eq) was added dropwise over 10min at -78C and stirred 30min at the same temp. After, 30min crushed dry ice was added portion wise to the above solution at -78C. Then, the reaction mixture was allowed to warm up to RT over 2h. After 2h, the reaction mixture was cooled to 0C and neutralized by conc.HCI. Then, the reaction mixture was concentrates under reduced pressure to give a crude product. The crude product was dissolved in 5M NaOH solution and washed with ether; the aqueous layer was cooled to 0C and acidified to pH 5-6 by cone. HCI. A precipitate formed. The precipitate was filtered and washed with ether to give compound 3 (2.7g, 75.0%) as a white solid. LCMS: m/z 204.1 (M-1 )
  • 7
  • [ 89402-43-7 ]
  • [ 886374-01-2 ]
YieldReaction ConditionsOperation in experiment
69.89% With sodium methylate; In methanol; at 65℃; for 2h; To a solution of compound 1 (1 g, 6.687mmol, 1 eq) in Dry Methanol (5ml_), a solution of 30% NaOMe (1 .8ml_, 10.03mmol, 1.5eq) was added dropwise and the reaction mixture was heated to 65C for 2h (Reaction was monitored by 1 HNMR and LCMS). Then, the reaction mixture was cooled to RT and concentrated under reduced pressure to give a residue. Residue was dissolved in EtOAc and washed with water. The separated organic layer was dried over Na2S04 and concentrated under reduced pressure to give compound 2 (750mg, 69.89%) as colorless liquid; which was sufficiently pure to use for next step.
  • 8
  • [ 886374-01-2 ]
  • C11H14ClFN2O3 [ No CAS ]
  • 9
  • [ 886374-01-2 ]
  • 5-chloro-3-fluoro-2-methoxypyridin-4-amine [ No CAS ]
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