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[ CAS No. 85118-00-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 85118-00-9
Chemical Structure| 85118-00-9
Structure of 85118-00-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 85118-00-9 ]

CAS No. :85118-00-9 MDL No. :MFCD00000329
Formula : C7H5BrF2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LSXJPJGBWSZHTM-UHFFFAOYSA-N
M.W : 207.02 Pubchem ID :581435
Synonyms :

Calculated chemistry of [ 85118-00-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.19
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.159 mg/ml ; 0.000769 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.28 mg/ml ; 0.0062 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0125 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 85118-00-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 85118-00-9 ]

* 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.

  • Downstream synthetic route of [ 85118-00-9 ]

[ 85118-00-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 85118-00-9 ]
  • [ 51843-24-4 ]
  • [ 947589-63-1 ]
  • 2
  • [ 85118-00-9 ]
  • [ 53241-92-2 ]
  • [ 1345869-43-3 ]
  • 3
  • [ 936247-35-7 ]
  • [ 85118-00-9 ]
  • [ 534-17-8 ]
  • [ 1609082-28-1 ]
YieldReaction ConditionsOperation in experiment
Example 8A 5-Chloro-3-[(2,6-difluorobenzyl)oxy]-2-nitropyridine 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 7A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into water/1N aqueous hydrochloric acid. The solid was filtered off, washed with water and air-dried. This gave 54.9 g (97% of theory) of the title compound. 1H-NMR (400 MHz, DMSO-d6): delta=5.46 (s, 2H); 7.22 (t, 2H); 7.58 (q, 1H); 8.28 (d, 1H); 8.47 (d, 1H).
  • 4
  • [ 936247-35-7 ]
  • [ 85118-00-9 ]
  • [ 1609082-28-1 ]
YieldReaction ConditionsOperation in experiment
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; Example 16A 5-Chloro-3-[(2,6-difluorobenzyl)oxy]-2-nitropyridine 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 15A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into water/1N aqueous hydrochloric acid and the solid was filtered off, washed with water and air-dried. This gave 54.9 g (97% of theory) of the title compound. 1H NMR (400 MHz, DMSO-d6): delta=5.46 (s, 2H); 7.22 (t, 2H); 7.58 (quint., 1H); 8.28 (d, 1H); 8.47 (d, 1H).
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; Example 8A 5-Chloro-3-[(2,6-difluorobenzyl)oxy]-2-nitropyridine 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 12A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into a water/1N aqueous hydrochloric acid mixture. The solid obtained was filtered off, washed with water and air-dried. This gave 54.9 g (97% of theory) of the title compound. 1H NMR (400 MHz, DMSO-d6): delta=5.46 (s, 2H); 7.22 (t, 2H); 7.58 (q, 1H); 8.28 (d, 1H); 8.47 (d, 1H).
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; Example 13A 5-Chloro-3-[(2,6-difluorobenzyl)oxy]-2-nitropyridine 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 12A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into water/1N aqueous hydrochloric acid. The solid was filtered off, washed with water and air-dried. This gave 54.9 g (97% of theory) of the title compound. 1H NMR (400 MHz, DMSO-d6): delta=5.46 (s, 2H); 7.22 (t, 2H); 7.58 (q, 1H); 8.28 (d, 1H); 8.47 (d, 1H).
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 7A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into water/1N aqueous hydrochloric acid. The solid was filtered off, washed with water and air-dried. This gave 54.9 g (97% of theory) of the title compound. 1H-NMR (400 MHz, DMSO-d6): delta=5.46 (s, 2H), 7.22 (t, 2H), 7.58 (q, 1H), 8.28 (d, 1H), 8.47 (d, 1H).
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; Example 8A 5-Chloro-3-[(2,6-difluorobenzyl)oxy]-2-nitropyridine 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 7A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into water/1 N aqueous hydrochloric acid. The solid was filtered off, washed with water and air-dried. This gave 54.9 g (97% of theory) of the title compound. 1H-NMR (400 MHz, DMSO-d6): delta=5.46 (s, 2H); 7.22 (t, 2H); 7.58 (q, 1H); 8.28 (d, 1H); 8.47 (d, 1H).
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 4A;189 mmol, 1 equivalent) and 61.6 g of caesium carbonate(189 mmol, 1 equivalent) were initially charged in 528 ml ofDMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1equivalent) were added and the mixture was stirred at RTovernight. The reaction mixture was stirred into water/iNaqueous hydrochloric acid. The solid was filtered off,washed with water and air-dried. This gave 54.9 g (97% oftheory) of the title compound. ?H-NMR (400 MHz, DMSO-d5): oe=5.46 (s, 2H);7.22 (t, 2H); 7.58 (q, 1H); 8.28 (d, 1H); 8.47 (d, 1H).
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example 1A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into water/1N aqueous hydrochloric acid. The solid was filtered off, washed with water and air-dried. This gave 54.9 g (97% of theory) of the title compound. 1H-NMR (400 MHz, DMSO-d6): delta=5.46 (s, 2H); 7.22 (t, 2H); 7.58 (q, 1H); 8.28 (d, 1H); 8.47 (d, 1H).
97% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; 33 g of <strong>[936247-35-7]5-chloro-2-nitropyridin-3-ol</strong> (Example12A; 189 mmol, 1 equivalent) and 61.6 g of caesium carbonate (189 mmol, 1 equivalent) were initially charged in 528 ml of DMF, 40.4 g of 2,6-difluorobenzyl bromide (189 mmol, 1 equivalent) were added and the mixture was stirred at RT overnight. The reaction mixture was stirred into a mixture of water/iN hydrochloric acid, and the crystals were filtered off with suction, washed with water and air-dried. 54.9 g (97% of theory) of the title compound were obtained. j0377] ?H-NMR (400 MHz, DMSO-d5): oe=5.46 (s, 2H); 7.22 (t, 2H); 7.58 (quint., 1H); 8.28 (d, 1H); 8.47 (d, 1H).

  • 5
  • [ 85118-00-9 ]
  • [ 1254058-34-8 ]
  • [ 4983-28-2 ]
  • [ 1453207-63-0 ]
YieldReaction ConditionsOperation in experiment
17 mg Example 10 To a mixture of 1-(bromomethyl)-2,6-difluorobenzene (14 mg), <strong>[4983-28-2]2-chloro-5-hydroxypyrimidine</strong> (9.1 mg), and N,N-dimethylformamide (1 mL), potassium carbonate (16 mg) was added followed by stirring at room temperature overnight. To the reaction mixture, water was added followed by extraction with chloroform. An organic layer obtained was concentrated under reduced pressure. To the resulting residue, a mixture of 3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (30 mg), cesium carbonate (65 mg), palladium acetate-X-Phos (Pd:P=1:2) ChemDose (trademark) tablet, and tert-butyl alcohol (0.5 mL) was added followed by stirring at 120° C. overnight under a nitrogen atmosphere. To the reaction mixture, water was added followed by extraction with chloroform. An organic layer obtained was concentrated under reduced pressure. The resulting residue was purified by HPLC (0.1percent aqueous formic acid solution/methanol) to give 5-[(2,6-difluorobenzyl)oxy]-N-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidin-2-amine (17 mg).
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; ;