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

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), Domestic USD 80+
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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   1~5

  • 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.
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