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[ CAS No. 13108-52-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13108-52-6
Chemical Structure| 13108-52-6
Chemical Structure| 13108-52-6
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Product Details of [ 13108-52-6 ]

CAS No. :13108-52-6 MDL No. :MFCD00054553
Formula : C6H3Cl4NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :NMCCNOZOBBWFMN-UHFFFAOYSA-N
M.W : 294.97 Pubchem ID :61579
Synonyms :

Calculated chemistry of [ 13108-52-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.37
TPSA : 55.41 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.159 mg/ml ; 0.000539 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.342 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.79
Solubility : 0.00475 mg/ml ; 0.0000161 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 13108-52-6 ]

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

Application In Synthesis of [ 13108-52-6 ]

* 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 [ 13108-52-6 ]
  • Downstream synthetic route of [ 13108-52-6 ]

[ 13108-52-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22963-62-8 ]
  • [ 13108-52-6 ]
YieldReaction ConditionsOperation in experiment
96% With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃; Cooling with ice 2,3,5,6-tetrachloro-4-mercaptopyridine (10 g, 38.0 mmol)Dissolved in dichloromethane DCM) (80 mL)Ice water bath cooling,Were added over 15 minutes in three portions each batch compartmentM-chloroperoxybenzoic acid (14.4 g, 83.6 mmol).The reaction solution was allowed to react at room temperature for three hours.GC detection of raw materials have been completed.The reaction solution was washed with (2 x 20 mL) saturated sodium carbonate solution,And then washed with (2 x 20 mL)The organic phase was dried over anhydrous sodium sulfate,Filtered and concentrated under reduced pressure crude,The crude product was added with ethanol (5 mL)Filtered and dried to give (10.8 g, 96percent)2,3,5,6-tetrachloro-4-methanesulfonylpyridine.
Reference: [1] Patent: CN106478494, 2017, A, . Location in patent: Paragraph 0019; 0022; 0025; 0028; 0031; 0035; 0040; 0041
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