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[ CAS No. 289039-82-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 289039-82-3
Chemical Structure| 289039-82-3
Structure of 289039-82-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 289039-82-3 ]

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Product Details of [ 289039-82-3 ]

CAS No. :289039-82-3 MDL No. :MFCD00144772
Formula : C8H6ClIO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LNCNRPALSKTJBG-UHFFFAOYSA-N
M.W : 296.49 Pubchem ID :23510379
Synonyms :

Calculated chemistry of [ 289039-82-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.45
TPSA : 26.3 ?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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 3.38
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0271 mg/ml ; 0.0000913 mol/l
Class : Moderately soluble
Log S (Ali) : -3.6
Solubility : 0.0744 mg/ml ; 0.000251 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0277 mg/ml ; 0.0000933 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.98

Safety of [ 289039-82-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 289039-82-3 ]

* 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 [ 289039-82-3 ]

[ 289039-82-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 13421-00-6 ]
  • [ 289039-82-3 ]
YieldReaction ConditionsOperation in experiment
96% A solution of <strong>[13421-00-6]5-chloro-2-iodo<strong>[13421-00-6]benzoic acid</strong></strong> (3.0 g, 10.62 mmol), SOC12 (12 mL) and DMF (0.6 mL) was gently warmed with a heat gun until the mixture becamehomogeneous (15 mm). The solution was maintained at 23C for additional 30 mm and then the solution was concentrated. MeOH (24 mL) was added to the crude residue and the solution was maintained at 23C for 30 mm. The solution was concentrated and the residue was purified by flash chromatography on Biotage silica gel cartridge (cyclohexane to cyclohexane : EtOAc = 85 : 15) to afford methyl 5-chloro-2-iodobenzoate (3.02 g, 10.20 mmol, 96%).UPLC-MS: 1.17 mm, 296.6 [M+H]+, method 12.
  • 2
  • [ 13421-00-6 ]
  • [ 74-88-4 ]
  • [ 289039-82-3 ]
YieldReaction ConditionsOperation in experiment
98% With sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 20℃; for 24h; To a round bottom flask was added NaHCO3 (22.3 g, 266 mmol), <strong>[13421-00-6]5-chloro-2-iodo<strong>[13421-00-6]benzoic acid</strong></strong> (25.0 g, 89.0 mmol), DMF (88 mL), and Mel (11.1 mL, 177 mmol) and the reaction was stirred at room temperature. After 24 h, the reaction was partitioned between water and EtOAc. The aqueous phase was extracted with EtOAc (2x). The combined organic extracts were washed with water (3x), brine, dried over Na2SO4, and concentrated. The crude residue was purified via Biotage to afford methyl 5-chloro-2-iodobenzoate (25.8 g, 87.0 mmol, 98% yield). LC/MS m/z 297 [M+H]+
With sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 20℃; [00392] chi0 a round bottomed flask was added NaHC03 (22.31 g, 266 mmol), <strong>[13421-00-6]5-chloro-2-iodo<strong>[13421-00-6]benzoic acid</strong></strong> (25 g, 89 mmol), DMF, and Mel (11.07 mL, 177 mmol). The reaction was stirred at room temperature overnight. The reaction was diluted with water and EtOAc. The layers were separated and the aqueous layer was extracted with EtOAc. The combined organic layers were washed with water (3x) and brine before being dried over Na2S04, filtered, and concentrated. The crude residue was purified via Biotage to afford the titled compound (25.81 g, 87 mmol). LC/MS m/z 291[M+H]+.
  • 3
  • [ 13421-00-6 ]
  • [ 289039-82-3 ]
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