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[ CAS No. 35364-79-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 35364-79-5
Chemical Structure| 35364-79-5
Structure of 35364-79-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 35364-79-5 ]

CAS No. :35364-79-5 MDL No. :MFCD00800673
Formula : C8H8Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :GITOMJDYNUMCOV-UHFFFAOYSA-N
M.W : 191.06 Pubchem ID :244558
Synonyms :

Calculated chemistry of [ 35364-79-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.4
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.0987 mg/ml ; 0.000516 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.106 mg/ml ; 0.000556 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.026 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 35364-79-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 35364-79-5 ]

* 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 [ 35364-79-5 ]

[ 35364-79-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 5807-30-7 ]
  • [ 35364-79-5 ]
YieldReaction ConditionsOperation in experiment
95% With lithium aluminium tetrahydride; In tetrahydrofuran; at 20℃; for 5h; To an ice-cold solution of 2-(3,4-dichlorophenyl)acetic acid (19.36 g, 94.42 mmol) in THF (200 mL) was added portionwise 97% LiAlH4 (5.54 g, 141.63 mmol). After the addition, the mixture was stirred at room temperature for 5 h. The resulting mixture was poured into ice-water (150 mL), and stirred for 0.5 h. The THF was removed under reduced pressure, then DCM (200 mL) was added. The organic layer was separated, washed with brine, dried over anhydrous Na2SO4, filtered, concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (EtOAc/hexane = 1/5, V/V) to compound 6 as colourless oil (17.14 mg, 95%).
89% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 2h; A solution of LAH (69 mg, 1.8 mmol) in anhydrous THF was added dropwise to a solution of 2-(3,4-dichlorophenyl)acetic acid (250 mg, 1.2 mmol) in anhydrous THF at 0 C. The reaction mixture was stirred at room temperature for 2 h. Then cooled to 0 C, it was quenched with water and extracted with EA. The residue was dried over sodium sulfate and concentrated in vacuo. The desired compound (207 mg) was obtained. (yield : 89 %)1H NMR (400 MHz, CDCl3) delta 7.40 (d, J = 8.0 Hz, 1H), 7.37 (s, 1H), 7.10 (dd, J = 8.0, 2.0 Hz, 1H), 3.89 (t, J = 6.4 Hz, 2H), 2.85 (t, J = 6.4 Hz, 2H).
With lithium aluminium tetrahydride; In diethyl ether; for 12h;Heating / reflux; 3,4-Dichlorophenethyl alcohol: To a solution of lithium aluminum hydride (7.79 g, 195 mmol) in anhydrous diethyl ether (435 mL) was added slowly as a powder, via a solid dropping funnel, 3,4-dichlorophenyl acetic acid (27.20 g, 130 mmol). When the addition was completed, the reaction mixture was refluxed for 12 hours. The reaction was quenched by cautious addition of saturated sodium sulfate aqueous solution (20 mL), the resulting insoluble was then filtered off and the filtrate was concentrated in vacuo to yield 25.09 g of the desired alcohol.
  • 2
  • [ 21581-45-3 ]
  • [ 35364-79-5 ]
  • 3
  • [ 35364-79-5 ]
  • [ 21085-57-4 ]
  • 4
  • [ 6725-45-7 ]
  • [ 35364-79-5 ]
  • 5
  • [ 124-63-0 ]
  • [ 35364-79-5 ]
  • [ 81156-65-2 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 0℃; 2-(3,4-Dichlorophenyl)ethanol (150 mg, 0.769 mmol) was dissolved in(DCM (3 mL) and when the temperature was cooled down at O C methanesulfonyl chloride (0.066 mL, 0.846 mmol) was slowly added leaving the mixture under stirring overnight. Next morning HPLC showed completion. Volatiles were removed under vacuum and the mixture was treated with water and EtOAc. Organic layers were dried over Na2SOf filtered and the solvent removed under vacuum to obtain 200 mg of the desired compound as colourless oil that was used in the next step without further purification.
With triethylamine; In dichloromethane; at 0 - 20℃; for 0.6h;Inert atmosphere; [00318] MsCl (2.40 g, 20.92 mmol) was added to a solution of <strong>[35364-79-5]2-(3,4-dichlorophenyl)ethanol</strong> (1.00 g, 5.23 mmol) and TEA (1.59 g, 15.69 mmol, 2.17 mL) in dry DCM (10.00 mL) dropwise under N2 atmosphere for 5 minutes. It was stirred at 0 to 20 C for 0.6 h. The solution was diluted with water and extracted with ethyl acetate. The organic phase was washed with water (100 mL x 2) and brine (100 mL), dried (Na2S04), filtered and concentrated in vacuo to yield the crude product. It was used for the next step directly.
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