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[ CAS No. 6654-64-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6654-64-4
Chemical Structure| 6654-64-4
Structure of 6654-64-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6654-64-4 ]

CAS No. :6654-64-4 MDL No. :MFCD03265508
Formula : C10H8O9S3 Boiling Point : -
Linear Structure Formula :- InChI Key :INMHJULHWVWVFN-UHFFFAOYSA-N
M.W : 368.36 Pubchem ID :81165
Synonyms :

Calculated chemistry of [ 6654-64-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 73.52
TPSA : 188.25 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.96
Log Po/w (XLOGP3) : -0.58
Log Po/w (WLOGP) : 3.82
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : -1.9
Consensus Log Po/w : 0.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -1.9
Solubility : 4.67 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -2.9
Solubility : 0.461 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.07
Solubility : 3.12 mg/ml ; 0.00847 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 6654-64-4 ]

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

Application In Synthesis of [ 6654-64-4 ]

* 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 [ 6654-64-4 ]
  • Downstream synthetic route of [ 6654-64-4 ]

[ 6654-64-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 6654-64-4 ]
  • [ 603-80-5 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 4, p. 148
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 4, p. 149
  • 2
  • [ 91-20-3 ]
  • [ 6654-64-4 ]
  • [ 86-66-8 ]
  • [ 85-49-4 ]
YieldReaction ConditionsOperation in experiment
80% at 65 - 150℃; Sulfonation treatment: the liquid naphthalene and concentration of 100percent sulfuric acid solution was continuously added to the kettle sulfonated, sulfonated kettle temperature rose to 90 , for the first time sulfonated, after the first sulfonated products were continuously fed to the buffer tank indexable sulfonated column, the column transposition sulfonated temperature rose to 150 , conducted transfer reaction;The complete material transfer reaction mass concentration of 100percent sulfuric acid solution and the mass concentration of 65percent oleum sulfonation continuously fed to the reactor, the reactor temperature sulfonation was 65 , second sulfonated;And materials will be sent to the concentration after the second sulfonated completed 65percent oleum sulfonated three towers, three towers sulfonation the temperature rose to 150 , a third sulfonated, sulfonated generation, sulfonated sulfonated and into the buffer storage tank.Sulfonated as nitrification spare
80% With sulfuric acid; sulfur trioxide In water at 65 - 150℃; Autoclave When said device 1 is sulfonated, the liquid naphthalene and concentration of 100percent sulfuric acid solution was continuously added to the kettle 101 sulfonated, sulfonated kettle temperature of 101 90 , for the first time sulfonated. The product was first sulfonated after the buffer tank 102 are continuously fed to the tower 103 indexable sulfonation, sulfonation translocation temperature within the column 103 is 150 deg.] C, the reaction carried translocation. The complete material transfer reaction mass concentration of 100percent sulfuric acid solution and the mass concentration of 65percent fatOleum sulfonation continuously fed to the reactor 104, the internal temperature was 104 sulphonation reactor 65 , second sulfonation. It will be sent three times a sulfonated column 105, a temperature of 105 within three sulfonated tower 150 , a third sulfonated to produce sulfonated and sulfonated material was sent after the completion of the second and sulfonated oleum sulfonated into the buffer storage tank 106. Chemical reaction occurs in the sulfonated apparatus 1 is as follows:The above-described embodiment, the means 2 for generating nitrification nitrification. As a preferred option, such as, The nitrification device according to FIG. 12 comprises a nitration reactor 201, two nitrification tank202 and nitrites buffer tank 203, a nitrification reactor inlet and sulfonated buffer 201Tank outlet 106 is connected to an outlet 201 of the nitration reaction with the secondary nitrification tank 202Inlet connection, two nitrification and nitrification tank outlet buffer tank inlet 202 of 203 connections.
Reference: [1] Patent: CN105669500, 2016, A, . Location in patent: Paragraph 0058; 0059; 0060; 0061; 0062
[2] Patent: CN105566171, 2016, A, . Location in patent: Paragraph 0025; 0026
[3] Patent: CN105693560, 2016, A, . Location in patent: Paragraph 0042; 0043; 0044; 0045; 0046
  • 3
  • [ 120-18-3 ]
  • [ 6654-64-4 ]
  • [ 86-66-8 ]
  • [ 85-49-4 ]
Reference: [1] Canadian Journal of Chemistry, 1983, vol. 61, p. 1453 - 1455
  • 4
  • [ 131-27-1 ]
  • [ 6654-64-4 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 420
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 421
  • 5
  • [ 91-20-3 ]
  • [ 5724-16-3 ]
  • [ 525-37-1 ]
  • [ 6654-64-4 ]
  • [ 81-04-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1994, vol. 113, # 9, p. 403 - 410
  • 6
  • [ 81-04-9 ]
  • [ 6654-64-4 ]
Reference: [1] Patent: WO2005/51920, 2005, A2, . Location in patent: Page/Page column 15/22
  • 7
  • [ 91-20-3 ]
  • [ 6654-64-4 ]
  • [ 86-66-8 ]
  • [ 6654-67-7 ]
  • [ 81-04-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1994, vol. 113, # 9, p. 403 - 410
[2] Recueil des Travaux Chimiques des Pays-Bas, 1994, vol. 113, # 9, p. 403 - 410
[3] Recueil des Travaux Chimiques des Pays-Bas, 1994, vol. 113, # 9, p. 403 - 410
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