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[ CAS No. 343781-36-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 343781-36-2
Chemical Structure| 343781-36-2
Structure of 343781-36-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 343781-36-2 ]

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Product Citations

Product Details of [ 343781-36-2 ]

CAS No. :343781-36-2 MDL No. :MFCD09033756
Formula : C5H2Cl2IN Boiling Point : No data available
Linear Structure Formula :- InChI Key :OKXJLNYZTJLVJZ-UHFFFAOYSA-N
M.W : 273.89 Pubchem ID :10636017
Synonyms :

Calculated chemistry of [ 343781-36-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.97
TPSA : 12.89 ?2

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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0288 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.257 mg/ml ; 0.000937 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.017 mg/ml ; 0.0000622 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.13

Safety of [ 343781-36-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 343781-36-2 ]

* 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 [ 343781-36-2 ]

[ 343781-36-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 26452-80-2 ]
  • [ 343781-36-2 ]
YieldReaction ConditionsOperation in experiment
81% Description 52,4-dichloro-3-iodo-pyridine (D5)To a solution of 2,4-dichloropyridine (5.2 g, 35.137 mmol) and DIPEA (3.911 g,38.651 mmol) in dry THF (40 ml) cooled at -78 0C under a nitrogen atmosphere, was added M-butyllithium (24.157 ml, 38.651 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 0C for 45 min. and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 ml) was added dropwise. The mixture was stirred at -78 0C for 1 h. The mixture was allowed to warm to room temperature, diluted with EtOAc and quenched with NH4Cl (aqueous sat. solution) and Na2S2O3 (aqueous sat. solution). The combined organic extracts were separated, washed with NaHCO3 (aqueous sat. solution), dried (Na2SO4) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; Heptane/DCM up to 20% as eluent). The desired fractions were collected and concentrated in vacuo to yield intermediate compound D5 (7.8 g, 81%).
81% To a solution of 2,4-dichloropyridine (5.2 g, 35.137 mmol) and diisopropylamine (3.911 g, 38.651 mmol) in dry THF (40 ml) cooled at -78 0C under a nitrogen atmosphere, was added M-butyllithium (24.157 ml, 38.651 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 0C for 45 min., then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 ml) was added dropwise and the mixture was further stirred at -78 0C for 1 h. The mixture was allowed to warm to r.t., diluted with EtOAc and quenched with NH4Cl (aqueous sat. solution) and Na2S2O3 (aqueous sat. solution). The organic layer was separated, washed with NaHCO3 (aqueous sat. solution), dried (Na2SO4) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; Heptane/DCM up to 20% as eluent). The desired fractions were collected and concentrated in vacuo to yield intermediate compound D 12 (7.8 g, 81%)
81% To a solution of 2,4-dichloropyridine (5.2 g, 35.137 mmol) and diisopropylamine (3.911 g, 38.651 mmol) in dry THF (40 ml) cooled at -78 0C under a nitrogen atmosphere, was added n-butyllithium (24.157 ml, 38.651 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 0C for 45 min. and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 ml) was added dropwise. The mixture was stirred at -78 0C for 1 h., allowed to warm to r.t., diluted with EtOAc and quenched with NH4Cl (aqueous sat. solution) and Na2S2O3 (aqueous sat. solution). The organic layer was separated, washed with NaHCO3 (aqueous sat. solution), dried (Na2SO4) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; Heptane/DCM up to 20% as eluent). The desired fractions were collected and concentrated in vacuo to yield intermediate compound D24 (7.8 g, 81%).
81% 2,4-Dichloro-3 -iodo-pyridine (1-5)To a solution of 2,4-dichloropyridine (5.2 g, 35.14 mmol) and DIPEA (3.91 g, 38.65 mmol) in dry THF (40 mL) cooled at -78 C under a nitrogen atmosphere, was added n-BuLi (24.16 mL, 38.65 mmol, 1.6 M in hexanes) dropwise. The resulting r.m. was stirred at -78 C for 45 min and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 mL) was added dropwise. The mixture was stirred at -78 C for 1 h, allowed to warm to r. , diluted with EtOAc and quenched with H4CI (aq. sat. sol.) and Na2S203 (aq. sat. sol). The organic layer was separated, washed with NaHC03 (aq. sat. sol), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; Heptane/DCM up to 20% as eluent). The desired fractions were collected and concentrated in vacuo to yield intermediate 1-5 (7.8 g, 81%).
81% Intermediate 1 (1-1)2,4-Dichloro-3-iodo-pyridine (1-1)To a solution of 2,4-dichloropyridine (5.2 g, 35.14 mmol) and diisopropylamine (3.91 g, 38.65 mmol) in dry THF (40 mL) cooled at -78 C under a nitrogen atmosphere, was added n-butyllithium (24.16 mL, 38.65 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 C for 45 min. and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 mL) was added dropwise. The mixture was stirred at -78 C for 1 h., allowed to warm to r.t., diluted with EtOAc and quenched with H4CI (aqueous sat. solution) and Na2S203 (aqueous sat. solution). The organic layer was separated, washed with NaHC03 (aqueous sat. solution), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; DCM in heptane 0/100 to 20/80). The desired fractions were collected and concentrated in vacuo to yield intermediate compound 1-1(7.8 g, 81%).
81% Intermediate 7 (1-7)2,4-Dichloro-3 -iodo-pyridine (1-7) To a solution of 2,4-dichloropyridine (5.2 g, 35.14 mmol) and DIPEA (3.91 g,38.65 mmol) in dry THF (40 mL) cooled at -78 C under a nitrogen atmosphere, was added n-butyllithium (24.16 mL, 38.65 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 C for 45 min. and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 mL) was added dropwise. The mixture was stirred at -78 C for 1 h., allowed to warm to r.t., diluted with EtOAc and quenched with H4CI (aqueous sat. solution) and Na2S203 (aqueous sat. solution). The organic layer was separated, washed with NaHC03 (aqueous sat. solution), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; DCM in heptane 0/100 to 20/80). The desired fractions were collected and concentrated in vacuo to yield intermediate compound 1-7 (7.8 g, 81%).
81% Intermediate 1 (1-1)2,4-Dichloro-3-iodo-pyridine (1-1)To a solution of 2,4-dichloropyridine (5.2 g, 35.14 mmol) and diisopropylamine (3.91 g, 38.65 mmol) in dry THF (40 mL) cooled at -78 C under a nitrogen atmosphere, was added n-butyllithium (24.16 mL, 38.65 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 C for 45 min. and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 mL) was added dropwise. The mixture was stirred at -78 C for 1 h., allowed to warm to r.t., diluted with EtOAc and quenched with H4CI (aqueous sat. solution) and Na2S203 (aqueous sat. solution). The organic layer was separated, washed with NaHC03 (aqueous sat. solution), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; DCM in heptane 0/100 to 20/80). The desired fractions were collected and concentrated in vacuo to yield intermediate compound 1-1 (7.8 g, 81%).
81% With n-butyllithium; iodine; diisopropylamine; In tetrahydrofuran; n-heptane; at -78℃; for 1.75h;Inert atmosphere; 2,4-Dichloro-3-iodo-pyridine (I-1) To a solution of 2,4-dichloropyridine (5.2 g, 35.14 mmol) and diisopropylamine (3.91 g, 38.65 mmol) in dry THF (40 mL) cooled at -78 C. under a nitrogen atmosphere, was added n-butyllithium (24.16 mL, 38.65 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 C. for 45 min. and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 mL) was added dropwise. The mixture was stirred at -78 C. for 1 h., allowed to warm to r.t., diluted with EtOAc and quenched with NH4Cl (aqueous sat. solution) and Na2S2O3 (aqueous sat. solution). The organic layer was separated, washed with NaHCO3 (aqueous sat. solution), dried (Na2SO4) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; DCM in heptane 0/100 to 20/80). The desired fractions were collected and concentrated in vacuo to yield intermediate compound I-1 (7.8 g, 81%).
81% 2,4-Dichloro-3-iodo-pyridine (I-5) To a solution of 2,4-dichloropyridine (5.2 g, 35.14 mmol) and DIPEA (3.91 g, 38.65 mmol) in dry THF (40 mL) cooled at -78 C. under a nitrogen atmosphere, was added n-BuLi (24.16 mL, 38.65 mmol, 1.6 M in hexanes) dropwise. The resulting r.m. was stirred at -78 C. for 45 min and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 mL) was added dropwise. The mixture was stirred at -78 C. for 1 h, allowed to warm to r.t., diluted with EtOAc and quenched with NH4Cl (aq. sat. sol.) and Na2S2O3 (aq. sat. sol.). The organic layer was separated, washed with NaHCO3 (aq. sat. sol.), dried (Na2SO4) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; Heptane/DCM up to 20% as eluent). The desired fractions were collected and concentrated in vacuo to yield intermediate I-5 (7.8 g, 81%).
81% To a solution of 2,4-dichloropyridine (5.2 g, 35.137 mmol) and diisopropylamine (3.911 g, 38.651 mmol) in dry THF (40 ml) cooled at -78 C under a nitrogen atmosphere, was added n-butyllithium (24.157 ml, 38.651 mmol, 1.6 M in hexanes) dropwise. The resulting reaction mixture was stirred at -78 C for 45 min and then a solution of iodine (9.81 g, 38.651 mmol) in dry THF (20 ml) was added dropwise. The mixture was stirred at -78 C for 1 h, allowed to warm to rt, diluted with EtOAc and quenched with NH4Cl (aqueous sat. solution) and Na2S203 (aqueous sat. solution). The organic layer was separated, washed with NaHC03 (aqueous sat. solution), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography (silica gel; heptane/DCM up to 20% as eluent). The desired fractions were collected and concentrated in vacuo to yield 1-1 (7.8 g, 81%).

  • 2
  • [ 124-38-9 ]
  • [ 343781-36-2 ]
  • [ 262423-77-8 ]
  • 2,4-dichloro-5-iodo-3-pyridinecarboxylic acid [ No CAS ]
  • 3
  • [ 343781-36-2 ]
  • [ 343781-49-7 ]
  • 4
  • [ 109-09-1 ]
  • [ 343781-36-2 ]
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