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[ CAS No. 6579-54-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6579-54-0
Chemical Structure| 6579-54-0
Chemical Structure| 6579-54-0
Structure of 6579-54-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6579-54-0 ]

CAS No. :6579-54-0 MDL No. :MFCD00052311
Formula : C6H3Cl3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WGGKQIKICKLWGN-UHFFFAOYSA-N
M.W : 245.51 Pubchem ID :522183
Synonyms :

Calculated chemistry of [ 6579-54-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.55
TPSA : 42.52 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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 4.0
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.051 mg/ml ; 0.000208 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0422 mg/ml ; 0.000172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0163 mg/ml ; 0.0000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 6579-54-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6579-54-0 ]

* 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.

  • Upstream synthesis route of [ 6579-54-0 ]
  • Downstream synthetic route of [ 6579-54-0 ]

[ 6579-54-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 24966-39-0 ]
  • [ 6579-54-0 ]
YieldReaction ConditionsOperation in experiment
80% With N-chloro-succinimide; potassium acetate In dichloromethane a)
2,6-dichlorobenzenesulfonyl chloride
Into a mixture of 200 milliliters (hereinafter "mL") of acetic acid, water and dichloromethane (3/1/4, v/v/v), 2,6 dichlorobenzenethiol (10.0 grams (hereinafter "g"), 55.8 millimoles (hereinafter "mmol"), N-chlorosuccinimide (37.28 g, 279 mmol) and potassium acetate (2.29 g, 27.9 mmol) were added.
The resulting mixture was stirred at 0° C., then warmed to room temperature overnight.
The mixture was then diluted with 200 mL of dichloromethane, and washed with water (100 mL*3).
The organic layer was dried (Na2SO4) and concentrated to give the desired product (11 g, 80percent).
1H NMR (CDCl3): δ7.57 (d, 2H), 7.47 (t, 1H).
80% With N-chloro-succinimide; potassium acetate In dichloromethane a
2,6-dichlorobenzenesulfonyl chloride
Into a mixture of 200 milliliters (hereinafter "mL") of acetic acid, water and dichloromethane (3/1/4, v/v/v), 2,6 dichlorobenzenethiol (10.0 grams (hereinafter "g"), 55.8 millimoles (hereinafter "mmol"), N-chlorosuccinimide (37.28 g, 279 mmol) and potassium acetate (2.29 g, 27.9 mmol) were added.
The resulting mixture was stirred at 0° C., then warmed to room temperature overnight.
The mixture was then diluted with 200 mL of dichloromethane, and washed with water (100 mL*3).
The organic layer was dried (Na2SO4) and concentrated to give the desired product (11 g, 80percent).
1H NMR (CDCl3): δ 7.57 (d, 2H), 7.47 (t, 1H).
Reference: [1] Patent: US2003/78250, 2003, A1,
[2] Patent: US2003/65170, 2003, A1,
[3] Patent: US2003/65188, 2003, A1,
[4] Patent: US2003/55286, 2003, A1,
  • 2
  • [ 7446-09-5 ]
  • [ 608-31-1 ]
  • [ 6579-54-0 ]
Reference: [1] Patent: US4927452, 1990, A,
  • 3
  • [ 6579-54-0 ]
  • [ 276702-53-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 6, p. 1713 - 1717
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