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[ CAS No. 2494-79-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 2494-79-3
Chemical Structure| 2494-79-3
Structure of 2494-79-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2494-79-3 ]

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Product Citations

Product Details of [ 2494-79-3 ]

CAS No. :2494-79-3 MDL No. :MFCD00625723
Formula : C7H4Cl2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :LYBQQYNSZYSUMT-UHFFFAOYSA-N
M.W : 255.08 Pubchem ID :75613
Synonyms :

Calculated chemistry of [ 2494-79-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.49
TPSA : 79.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.3 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.1 mg/ml ; 0.000392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.298 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.96

Safety of [ 2494-79-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:3261
Hazard Statements:H302-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2494-79-3 ]

* 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 [ 2494-79-3 ]

[ 2494-79-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 771-61-9 ]
  • [ 1003879-02-4 ]
  • [ 2494-79-3 ]
  • [ 501-33-7 ]
  • C22H20BrClFN3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% To a stirred solution of 2,3,4,5,6-pentafluorophenol (15.9 g, 86.6 mmol) in THF (50 mL) and Tris-HCl buffer (50 mM, pH=9, 50 mL) was added a solution of 4-chloro-3-(chlorosulfonyl)benzoic acid (22.0 g, 86.6 mmol) in THF (50 mL) slowly at rt. The pH value of the mixture was adjusted to 9 by addition of aq. NaOH (2.5 M) and stirred at rt overnight. After the pH of the solution was adjusted to 7 (aq HCl, 1M), the bulk of organic solvent was removed. The pH of the residue was adjusted to 1 (aq. HCl 1M). The desired product precipitated out and was collected by filtration (29.6 g, 85.2%). ESIMS m/z=401.05 [M-H]-. A mixture of step 1a (22.0 g, 54.7 mol), <strong>[1003879-02-4]2-bromo-1-(4-bromo-3-fluorophenyl)ethanone</strong> (16.1 g, 54.7 mmol) and NaHCO3 (9.2 g, 109.4 mmol) in MeCN (150 mL) and DMF (20 mL) was stirred overnight at rt. After being concentrated, the crude residue was diluted with EtOAc (500 mL), washed with brine (30 mL×3), dried (Na2SO4) and concentrated. The crude residue was chromatographed (silica, ethyl acetate/petroleum ether) to give the desired compound as a white solid (24.0 g, 71.2%). The mixture of step 1b (2.5 g, 4.1 mmol) and NH4OAc (4.7 g, 61.5 mmol) in xylene (100 mL) was heated at 140 C. for 5 h under N2 atmosphere. After being cooled to rt, the reaction was diluted with EtOAc (500 mL), washed with brine (50 mL×2), dried (Na2SO4) and concentrated. The crude residue was chromatographed (slica, ethyl acetate/petroleum ether) to give the desired compound as a white solid (1.4 g, 57.8%). ESIMS m/z=597.0, 599.0 [M+H]+. To a stirred mixture of step 1c (30.0 mg, 0.050 mmol) and exo-8-azabicyclo[3.2.1]octan-3-ol (31.9 mg, 0.251 mmol) in DMF (0.50 ml) was added DIPEA (0.088 ml, 0.502 mmol). The resulting reaction mixture was heated to 80 C. for 1 h. After being cooled to rt, the reaction was diluted with ethyl acetate (20 mL), washed with brine (10 mL×2), dried (Na2SO4) and concentrated. The crude residue was chromatographed (silica, eluent: 0→8%, MeOH in DCM) to give the title compound (17 mg, 63%). ESI-MS m/z=540.02, 542.02 [M+H]+.
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