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[ CAS No. 6684-39-5 ] {[proInfo.proName]}

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Chemical Structure| 6684-39-5
Chemical Structure| 6684-39-5
Structure of 6684-39-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6684-39-5 ]

CAS No. :6684-39-5 MDL No. :MFCD03541049
Formula : C5H3Cl2NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :QXZKKHONVQGXAK-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :2792792
Synonyms :

Calculated chemistry of [ 6684-39-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.33
TPSA : 55.41 ?2

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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.473 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.504 mg/ml ; 0.00238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.137 mg/ml ; 0.000647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 6684-39-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6684-39-5 ]

* 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 [ 6684-39-5 ]

[ 6684-39-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 191478-99-6 ]
  • [ 6684-39-5 ]
  • methyl 4-[(6-chloropyridin-3-yl)sulfonyl]amino}-2,6-difluorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With pyridine; In dichloromethane; at 20℃; for 12.0h; 6-Chloropyridine-3-sulfonyl chloride (10.0 g, 47.0 mmol) was dissolved in methylene chloride (300 ml), and <strong>[191478-99-6]methyl 4-amino-2,6-difluorobenzoate</strong> (7.5 g, 40 mmol) and pyridine (9.0 ml, 102 mmol) were added thereto, followed by stirring at room temperature for 12 hours. The reaction solution was washed with water and 2 N hydrochloric acid, followed by extraction with methylene chloride. The extraction liquids were combined, washed with saturated aqueous sodium chloride, and dried over anhydrous sodium sulfate. Then, the solvent was removed. The obtained residue was recrystallized from a mixture solvent of petroleum ether/ ethyl acetate (1:2). The precipitated solid was filtered and then dried under reduced pressure to obtain the title compound (12.0 g, 83%) as a white solid. [0204] 1H NMR (CD3OD, 300 MHz): delta 8.82 (d, J=2.4 Hz, 1H), 8.20 (dd, J=2.4 Hz, 8.7 Hz 1H), 7.86-7.82 (t, 1H), 7.04 (d, J=10 Hz, 2H), 3.86 (s, 3H)
  • 2
  • [ 6684-39-5 ]
  • [ 5930-94-9 ]
  • C9H6ClN3O4S [ No CAS ]
  • 3
  • [ 6684-39-5 ]
  • [ 1235406-42-4 ]
  • tert-butyl ((6-chloropyridin-3-yl)sulfonyl)(thiazol-4-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% To a solution of terf-butyl thiazol-4-ylcarbamate (2.00 g, 9.99 mmol) in anhydrous A/./V-dimethylformamide (30 mL) was added sodium hydride (60% (0676) dispersion in mineral oil, 0.40 g, 9.99 mmol) at -10 C. The reaction mixture was warmed to 0 C and stirred for 1 hour. The reaction mixture was cooled to -10 C and to it was added 6-chloropyridine-3-sulfonyl chloride (2.54 g, 11.9 mmol). The reaction mixture was allowed to warm to ambient temperature and stirred for 2 hours. After addition of water (50 mL), the mixture was extracted with dichloromethane (3 c 50 mL). The combined organic layers were washed with brine (3 c 50 mL), dried over anhydrous sodium sulfate, and filtered. Concentration of the filtrate in vacuo and purification of the residue by column chromatography, eluting with 25% of ethyl acetate in petroleum ether, afforded the title compound as a yellow solid (0.65 g, 17% yield): (0677) 1H NMR (400 MHz, CDCI3) 9.07 (d, J = 2.4 Hz, 1 H), 8.78 (d, J = 2.4 Hz, 1 H), 8.42 (dd, J = 2.6, 8.5 Hz, 1 H), 7.56 (d, J = 2.4 Hz, 1 H), 7.54 (d, J = 8.4 Hz, 1 H), 1.37 (s, 9H); MS (ES+) m/z 275.5 (M - 99).
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