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[ CAS No. 20443-98-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 20443-98-5
Chemical Structure| 20443-98-5
Structure of 20443-98-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20443-98-5 ]

CAS No. :20443-98-5 MDL No. :MFCD00000577
Formula : C7H5BrCl2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PDFGFQUSSYSWNI-UHFFFAOYSA-N
M.W : 239.92 Pubchem ID :30159
Synonyms :

Calculated chemistry of [ 20443-98-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.3
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 4.11
Consensus Log Po/w : 3.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0312 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.173 mg/ml ; 0.000722 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00307 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 20443-98-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P271-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338 UN#:3261
Hazard Statements:H314-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 20443-98-5 ]

* 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 [ 20443-98-5 ]

[ 20443-98-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1620-55-9 ]
  • [ 20443-98-5 ]
  • 2-[1-(2,6-dichloro-benzyl)-1<i>H</i>-[4]pyridylidene]-1-phenyl-ethanone; hydrobromide [ No CAS ]
  • 2
  • [ 39067-29-3 ]
  • [ 20443-98-5 ]
  • 3-(4-carboxy-thiazol-2-yl)-1-(2,6-dichloro-benzyl)-pyridinium; bromide [ No CAS ]
  • 3
  • [ 4591-55-3 ]
  • [ 20443-98-5 ]
  • 1-(2,6-dichloro-benzyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester [ No CAS ]
  • 4
  • [ 4591-55-3 ]
  • [ 20443-98-5 ]
  • 1-(2,6-dichloro-benzyl)-1,2-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester [ No CAS ]
  • 5
  • [ 13505-06-1 ]
  • [ 20443-98-5 ]
  • [ 66496-58-0 ]
YieldReaction ConditionsOperation in experiment
98.4% With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 20.0℃; for 6.0h; To a stirred solution of Cs2CO3 (11. 63 G, 35. 69 MMOL) in DMF (180 mL) under a N2 atmosphere containing <strong>[13505-06-1]3-hydroxy-4-nitro-pyridine</strong> (5 G, 35. 69 MMOL) was added 2, 6-dichlorobenzyl bromide (8. 56 G, 35. 69 MMOI). The mixture was stirred for 6 h at ambient temperature. The reaction was then diluted with ETOAC (400 mL) and partitioned with H20 (100 ML). The aqueous layer was extracted with EtOAc (2 X 50 mL). The organic layers were then combined and washed with H20 (2 X 50 mL) and brine (1 X 50 mL). The organics were dried over NA2SO4, filtered and concentrated to dryness under vacuum to yield 3- (2, 6-DICHLORO-BENZYLOXY)-2-NITRO-PYRIDINE (10. 5 G, 98. 4%) as A white solid.
  • 6
  • [ 59288-43-6 ]
  • [ 20443-98-5 ]
  • [ 756520-61-3 ]
YieldReaction ConditionsOperation in experiment
46% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 4.5h; 2. 2,6-Dichlorobenzyl-6-nitro-5-[(2,6-dichlorobenzyl)oxy]nicotinate (B3): <strong>[59288-43-6]6-nitro-5-hydroxynicotinic acid</strong> (B2) (3.4 g, 18.5 mmol), 2,6-dichlorobenzyl bromide (8.88 g, 37 mmol), DIPEA (5.5 g, 42.5 mmol) were dissolved in DMF (25 mL) in a 250 mL round bottomed flask and the reaction was stirred at room temperature for 4.5 hr and then concentrated under reduced pressure. The resulting mixture was poured into ice and the filtered. The solid collected was dried under reduced pressure to give 4.25 g (46% yield) of B3. MS (APCI) (M+H)+503. 1H-NMR (DMSO-d6) delta 5.47 (s, 2H, ArCH2O), 5.71 (s, 2H, ArCH2O), 7.24-7.43 (m, 6H, Ar-H), 8.26(d, 1H, Ar-H), 8.66(d, 1H, Ar-H).
46% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 4.5h; 2,6-Dichlorobenzyl-6-nitro-5-[(2,6-dichlorobenzyl)oxy]nicotinate (B3): <strong>[59288-43-6]6-nitro-5-hydroxynicotinic acid</strong> (B2) (3.4 g, 18.5 mmol), 2,6-dichlorobenzyl bromide (8.88 g, 37 mmol), DIPEA (5.5 g, 42.5 mmol) were dissolved in DMF (25 mL) in a 250 mL round bottomed flask and the reaction was stirred at room temperature for 4.5 hr and then concentrated under reduced pressure. The resulting mixture was pouredinto ice and the filtered. The solid collected was dried under reduced pressure to give 4.25 g (46% yield) of B3. MS (APCI) (M+H)+ 503. 1HNMR (DMSO-d6) D 5.47 (s, 2H, ArCHaO), 5.71 (s, 2H, ArCHzO), 7.24-7.43 (m, 6H, Ar-H), 8.26(d, 1H, Ar-H), 8.66(d, 1H, Ar-H).
  • 7
  • [ 39903-01-0 ]
  • [ 20443-98-5 ]
  • [ 756503-57-8 ]
  • 8
  • [ 53241-92-2 ]
  • [ 20443-98-5 ]
  • [ 1345869-49-9 ]
  • 9
  • [ 20443-98-5 ]
  • [ 4983-28-2 ]
  • C11H7Cl3N2O [ No CAS ]
  • 10
  • [ 7746-27-2 ]
  • [ 20443-98-5 ]
  • 6-bromo-1-(2,6-dichlorobenzyl)-3-methyl-1H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; At room temperature, potassium carbonate (490mg, 3.55mmol) was added to a solution of <strong>[7746-27-2]6-bromo-3-methyl-1H-indazole</strong> (500mg, 2.37mmol) and 2,6-dichlorobenzyl bromide (680mg, 2.84mmol) in DMF (5mL). The mixture was stirred for 12hrs, followed by adding water (lOmL), being extracted with EA (20mL*3). The organic phases were combined, washed in turn with water (10mL) and saturated brine (10mL), dried over magnesium sulfate, filtered, and concentrated under reduced pressure. The residue was purified by silica column chromatography (PE:EA = 10:1) to give yellow oil 26-b (400mg, yield 45%). LC-MS (ESI): m/z = 369 [M+H]+.
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