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[ CAS No. 858854-82-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 858854-82-7
Chemical Structure| 858854-82-7
Structure of 858854-82-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 858854-82-7 ]

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Product Citations

Product Details of [ 858854-82-7 ]

CAS No. :858854-82-7 MDL No. :MFCD08166414
Formula : C6H4ClIO Boiling Point : No data available
Linear Structure Formula :- InChI Key :CBGCAUCBOPFLFN-UHFFFAOYSA-N
M.W : 254.45 Pubchem ID :12175702
Synonyms :

Calculated chemistry of [ 858854-82-7 ]      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 : 1.0
Molar Refractivity : 46.19
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0508 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.304 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.103 mg/ml ; 0.000405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.97

Safety of [ 858854-82-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 858854-82-7 ]

* 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 [ 858854-82-7 ]

[ 858854-82-7 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 56962-00-6 ]
  • [ 858854-82-7 ]
  • 2
  • [ 858854-82-7 ]
  • 4,6-dibromo-3-chloro-2-iodo-phenol [ No CAS ]
  • 3
  • 5-chloro-6-iodo-phenol-disulfonic acid-(2.4) [ No CAS ]
  • [ 858854-82-7 ]
  • 4
  • [ 858854-82-7 ]
  • [ 7732-18-5 ]
  • [ 7726-95-6 ]
  • 4,6-dibromo-3-chloro-2-iodo-phenol [ No CAS ]
  • 5
  • [ 863870-77-3 ]
  • [ 858854-82-7 ]
YieldReaction ConditionsOperation in experiment
100% With ethanol; sodium hydroxide; at 25℃; for 2h;Inert atmosphere; Reflux; (c) Step 3 Sodium hydroxide (32.0 g, 800 mmol) was added at 25 C. to 400 mL of an ethanol solution of 3-chloro-2-iodophenyl N,N-diethylcarbamate (57.0 g, 161 mmol), and the reaction solution was heated and refluxed for two hours. The ethanol was distilled off under reduced pressure, and the residue was dissolved in 400 mL of water and extracted by petroleum ether. The water layer was neutralized by 2N hydrochloric acid, and extracted by ethyl acetate. The combined organic layers were washed with (saturated) brine, dried with anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure to obtain 3-chloro-2-iodophenol (41.0 g, quantitative). 1H NMR (400 MHz, CDCl3) delta 5.58 (brs, 1H), 6.90 (dd, J=1.2, 8.4 Hz, 1H), 7.06 (dd, J=1.2, 8.0 Hz, 1H), 7.21 (t, J=8.0 Hz, 1H).
Carbamate 185 (10 g, 28 mmol, 1 eq) was treated with sodium hydroxide (11 g, 283 mmol, 10 eq) in refluxing ethanol (140 mL). After 14 h, the solution was allowed to cool to rt, acidified with HCl 6N then extracted with DCM (3×60 mL). The combined organics were dried over Na2SO4, filtered and concentrated. The residue was purified by flash chromatography (Hexane/DCM 0% to 100%) to obtain 186 an oil (3.75 g, 15 mmol). Yield 52%.
  • 6
  • [ 858854-82-7 ]
  • [ 536-74-3 ]
  • [ 344562-15-8 ]
  • 7
  • [ 858854-82-7 ]
  • [ 693-02-7 ]
  • 2-butyl-4-chlorobenzo[b]furan [ No CAS ]
  • 8
  • [ 5292-43-3 ]
  • [ 858854-82-7 ]
  • [ 945470-02-0 ]
YieldReaction ConditionsOperation in experiment
97% With potassium carbonate; In acetone; for 5h;Inert atmosphere; Reflux; (d) Step 4 Potassium carbonate (26.7 g, 194 mmol) and tert-butyl bromoacetate (34.6 g, 177 mmol) were added to 400 mL of an acetone solution of <strong>[858854-82-7]3-chloro-2-iodophenol</strong> (41.0 g, 161 mmol), and heated and refluxed for five hours. The reaction solution was filtered, and the crude product obtained by concentrating the filtrate was purified by silica gel chromatography (ethyl acetate/petroleum ether), and tert-butyl 2-(3-chloro-2-iodophenoxy)acetate (58.0 g, 97%) was obtained. 1H NMR (400 MHz, CDCl3) delta 1.50 (s, 9H), 4.61 (s, 2H), 6.58 (dd, J=1.2, 8.0 Hz, 1H), 7.15 (dd, J=1.2, 8.0 Hz, 1H), 7.23 (t, J=8.0 Hz, 1H).
  • 9
  • [ 13154-24-0 ]
  • [ 858854-82-7 ]
  • [ 945470-03-1 ]
  • 10
  • [ 858854-82-7 ]
  • [ 74-88-4 ]
  • [ 791642-67-6 ]
  • 11
  • [ 858854-82-7 ]
  • [ 100-44-7 ]
  • [ 945470-01-9 ]
  • 12
  • [ 858854-82-7 ]
  • [ 344562-15-8 ]
  • 13
  • [ 858854-82-7 ]
  • [ 220862-18-0 ]
  • 14
  • [ 858854-82-7 ]
  • [ 889675-08-5 ]
  • 15
  • [ 858854-82-7 ]
  • [ 945470-08-6 ]
  • 16
  • [ 858854-82-7 ]
  • [ 945470-09-7 ]
  • 17
  • [ 858854-82-7 ]
  • [ 945470-11-1 ]
  • 18
  • [ 858854-82-7 ]
  • tert-butyl 3-chloro-2-(1-hexynyl)phenoxyacetate [ No CAS ]
  • 19
  • [ 858854-82-7 ]
  • [ 945470-21-3 ]
  • 20
  • [ 858854-82-7 ]
  • [ 945470-22-4 ]
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