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[ CAS No. 6378-66-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6378-66-1
Chemical Structure| 6378-66-1
Chemical Structure| 6378-66-1
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Product Details of [ 6378-66-1 ]

CAS No. :6378-66-1 MDL No. :MFCD00462592
Formula : C8H8Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :FMVSIWSINRIEKZ-UHFFFAOYSA-N
M.W : 191.05 Pubchem ID :110834
Synonyms :

Calculated chemistry of [ 6378-66-1 ]      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 : 47.18
TPSA : 20.23 Ų

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.349 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.849 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.059 mg/ml ; 0.000309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 6378-66-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6378-66-1 ]

* 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 [ 6378-66-1 ]

[ 6378-66-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1073-67-2 ]
  • [ 6378-66-1 ]
YieldReaction ConditionsOperation in experiment
79% With 1,3-dichloro-5,5-dimethylhydantoin; (2S,3S)-3-hydroxy-2-(4-methylphenylsulfonamido)butanoic acid; water In acetone at 20℃; for 1h; regioselective reaction; 4.2. General procedure for the synthesis of chlorohydrins with DCDMH General procedure: NTsLT (6) (137 mg, 0.5 mmol) was dissolved in acetone/H2O (1:2 volume ratio, 4 mL), then DCDMH (12) (197 mg, 1 mmol) and olefin (1 mmol) were added to the solution. The mixture was stirred at room temperature until the reaction was complete (as monitored by TLC). The mixture was extracted with ethyl acetate (3×10 mL) and the combined organic phases were washed with brine (10 mL) and dried over Na2SO4. The solvent was removed under reduced pressure and the crude residue was further purified by column chromatography to obtain the corresponding chlorohydrin products.
74% With 1-chloro-1λ3-benzo[d][1,2]iodaoxol-3(1H)-one; water In acetone at 40℃; for 24h;
91 %Chromat. With Oxone; ammonium chloride In water; acetone at 20℃; for 4h; Green chemistry; regioselective reaction;
  • 2
  • [ 6378-66-1 ]
  • [ 3034-38-6 ]
  • [ 1283135-24-9 ]
YieldReaction ConditionsOperation in experiment
31% With tetra-(n-butyl)ammonium iodide; sodium hydroxide; In tetrahydrofuran; for 12h;Reflux; 4-nitroimidazole (501 mg, 4.43 mmol), 2-chloro-1-(4-chlorophenyl) ethanol (1.00 g, 4.43 mmol), tetrabutylammonium iodide (490 mg, 1.33 mmol), sodium hydroxide (177 mg, 4.43 mmol) was stirred under reflux for 12 hours in a tetrahydrofuran (12 mL) solvent. After water was added to terminate the reaction and concentrated under reduced pressure, and extracted the reaction mixture twice with ethyl acetate. Removing moisture of the obtained organic layer over anhydrous magnesium sulfate, and then the filtrate was concentrated under reduced pressure and silica gel column (ethyl acetate / hexane = 1/1) to give a yield of 31% was obtained using the compound of preparation 3, as a white solid.
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