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[ CAS No. 1256561-65-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Chemical Structure| 1256561-65-5
Chemical Structure| 1256561-65-5
Structure of 1256561-65-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1256561-65-5 ]

CAS No. :1256561-65-5 MDL No. :MFCD26407887
Formula : C6H6Br2FN Boiling Point : -
Linear Structure Formula :- InChI Key :ZZALQHVENITMHQ-UHFFFAOYSA-N
M.W : 270.92 Pubchem ID :57475502
Synonyms :

Calculated chemistry of [ 1256561-65-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.07
TPSA : 12.89 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0939 mg/ml ; 0.000347 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 1.09 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0741 mg/ml ; 0.000274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.94

Safety of [ 1256561-65-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1256561-65-5 ]

* 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 [ 1256561-65-5 ]

[ 1256561-65-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 22620-32-2 ]
  • [ 1256561-65-5 ]
YieldReaction ConditionsOperation in experiment
With phosphorus tribromide; In dichloromethane; at 20.0℃; To a solution of (5-fluoropyridin-3-yl)methanol (430 mg, 3.4 mmol) in anhydrous dichloromethane (30 mL) was added dropwise phosphorus tribromide (650 muL, 6.8 mmol). The mixture was stirred at room temperature overnight. Dichloromethane was evaporated. The residue was dried in vacuo, affording 3-(bromomethyl)-5- fluoropyridine hydrobromide. The product was used without further purification.
  • 2
  • [ 1256561-65-5 ]
  • [ 56-04-2 ]
  • [ 1256559-18-8 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In ethanol; at 20.0℃; A mixture of <strong>[1256561-65-5]3-(bromomethyl)-5-fluoropyridine hydrobromide</strong> (3.4 mmol), 6-methyl- 2-sulfanylpyrimidin-4-ol (370 mg, 2.6 mmol), and triethylamine (1.7 mL, 12.0 mmol) in absolute ethanol (40 mL) was stirred at room temperature overnight. The solid material was removed by filtration. The filtrate was recovered, evaporated, co- evaporated with EtOAc (20 mL), and then dried in vacuo. The solid residue was treated with water (100 mL). The solid product was recovered by filtration, washed with water (1 x 20 mL) and diethyl ether (2 x 20 mL), and then dried in vacuo, affording the 2-[(5-fluoropyridin-3-yl)methyl]sulfanyl}-6-methylpyrimidin-4-ol (200 mg, 23% yield); 1H NMR (400 MHz, OMS0-d6): delta 2.21 (s, 3H), 4.41 (s, 2H), 6.02 (s (br), IH), 7. 80 (m, IH), 8.05 (dd, IH, / = 2.0 Hz, 7.6 Hz), 8.46 (d, IH, J = 2.7 Hz), 8.54 (t, IH, J = 1.6 Hz); M+ 252. The product was used without further purification.
  • 3
  • [ 1256561-65-5 ]
  • [ 1263413-34-8 ]
  • [ 1263411-99-9 ]
  • [ 1263412-00-5 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; Potassium carbonate (193 mg, 1.396 mmol) and <strong>[1256561-65-5]3-(bromomethyl)-5-fluoropyridine hydrobromide</strong> (151 mg, 0.558 mmol; Sunshine Chemlab) were added to a solution of 2.2.7-trifluoro-8-(1-hydroxyethyl)-2H-1 ,4-benzoxazin-3(4H)-one (138 mg; may be prepared as described in intermediate 1 1 ) in dry DMF (5 ml_). The mixture was stirred at room temperature overnight. The solvent was evaporated and the residue was dissolved in DCM (3 ml.) and 10% w/v aqueous citric acid (2 ml_). The layers were separated and the aqueous was extracted with DCM (2 x 2 ml_). The combined organic layers were dried (hydrophobic frit) and evaporated to give a brown oil (137 mg). This was purified by MDAP (formic acid method) to give a brown oil (104 mg). 96 mg of this racemic mixture was resolved using a Chiralpak AS column eluting with heptane: ethanol (90:10) v/v pump-mixed. Using these conditions the faster-running enantiomer 2,2,7-trifluoro-4-[(5- fluoro-3-pyridinyl)methyl]-8-[(1 S)- 1 -hydroxyethyl]-2H-1 ,4-benzoxazin-3(4H)-one (42 mg, Compound 99) and the slower-running enantiomer 2,2,7-trifluoro-4-[(5-fluoro-3- pyridinyl)methyl]-8-[(1 R)-1-hydroxyethyl]-2H-1 ,4-benzoxazin-3(4H)-one (40 mg, Compound 100) were obtained in >99% enantiomeric excess. 1H NMR (CD3OD) delta: 1.60 (3H, d), 5.32 - 5.40 (1 H, m), 7.01 (1 H, t), 7.18 - 7.25 (1 H, m), 7.57 (1 H, d), 8.38 - 8.45 (2H, m). m/z [M+H]+: 356.9 Retention time 0.85 min (LC/MS method 3). The absolute configurations were determined by ab initio vibrational circular dichroism.
  • 4
  • [ 1256561-65-5 ]
  • C15H14FN3O [ No CAS ]
  • 4-(4-fluorophenyl)-5-((2-((5-fluoropyridin-3-yl)methoxy)ethyl)(methyl)amino)picolinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
37% A solution of 3 -(bromomethyl)-5 -fluoro-pyridine hydrobromide AA (53 mg, 0.19 mmol, 2.1 eq.) and sodium hydride (6.6 mg, 0.28 mmol, 3.0 eq.) in DMF (500 1iL) were stirred for 10 minutes. Compound Z (prepared according to methods described in Example 5) (25 mg, 0.092 mmol, 1.0 eq.) was added. After 18 hours, the reaction was diluted with ethyl acetate and washed with water and brine twice. The organic layerss were combined, dried over magnesium sulfate, filtered, and concentrated in vacuo. Purification by reverse phase HPLC afforded 12.8 mg (3 7%) of the title compound. ?H NMR (400 MHz, DMSO-d6) (5 8.47 (d, J= 2.8 Hz, 1H), 8.43 (s, 1H), 8.25 (s, 1H), 7.66 (s, 1H), 7.57- 7.53 (m, 2H), 7.36 (dd, J 1.92, 9.72 Hz, 1H), 7.29-7.25 (m, 2H), 4.41 (s, 2H), 3.49 (t, J= 5.2 Hz, 2H), 3.18 (t, J= 5.2 Hz, 2H), 2.76 (s, 3H); ES-MS [M+1]: 381.2.
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