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[ CAS No. 1897-41-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
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Chemical Structure| 1897-41-2
Chemical Structure| 1897-41-2
Structure of 1897-41-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1897-41-2 ]

CAS No. :1897-41-2 MDL No. :MFCD00059583
Formula : C8Cl4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :TXRVDQMSXQKAPG-UHFFFAOYSA-N
M.W : 265.91 Pubchem ID :74694
Synonyms :

Calculated chemistry of [ 1897-41-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.91
TPSA : 47.58 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 4.39
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0498 mg/ml ; 0.000187 mol/l
Class : Soluble
Log S (Ali) : -3.72
Solubility : 0.0512 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00245 mg/ml ; 0.0000092 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 1897-41-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1897-41-2 ]

* 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 [ 1897-41-2 ]
  • Downstream synthetic route of [ 1897-41-2 ]

[ 1897-41-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1897-41-2 ]
  • [ 652-36-8 ]
Reference: [1] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 2
  • [ 1897-41-2 ]
  • [ 1835-49-0 ]
YieldReaction ConditionsOperation in experiment
90% With potassium fluoride In N,N-dimethyl-formamide at 110℃; for 10 h; About 8 g (about 0.03 mol) of 1,4-dicyano-2,3,5,6-tetrachlorobenzene and about 8 g (about 0.137 mol) of KF were transferred into a flask containing about 60 mL of dry dimethyl formamide (DMF).The mixture was stirred at a temperature of about 110° C. for about ten hours. Nitrogen gas was used to blanket the mixture.The reaction mixture was poured into a beaker containing about 500 mL ice-water.The cooled mixture was then to collect the precipitate, which was washed by water and recrystallized with acetone.The recrystallized product, 1,4-dicyano-2,3,5,6-tetrafluorobenzene, was dried and measured to weigh about 5.4 g (about 90percent).The 19F NMR resonance of this product in CDCl3 was δ -128.8 (singlet).The reaction scheme (4) is illustrated below.
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454
[2] Patent: US2008/207961, 2008, A1, . Location in patent: Page/Page column 3
[3] Patent: US2008/207961, 2008, A1, . Location in patent: Page/Page column 3
[4] Journal of Organic Chemistry, 2008, vol. 73, # 6, p. 2469 - 2472
[5] Chemical Communications, 2008, # 1, p. 117 - 119
[6] Patent: US2011/171112, 2011, A1, . Location in patent: Page/Page column 23
  • 3
  • [ 1897-41-2 ]
  • [ 1835-49-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, [2] Bulletin of the Chemical Society of Japan, 1967, vol. 40, p. 688 - 669
[3] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
[4] Bulletin of the Chemical Society of Japan, [5] Bulletin of the Chemical Society of Japan, 1967, vol. 40, p. 688 - 669
[6] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
[7] C.A., 1965, vol. 63, p. 4212
[8] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
[9] C.A., 1970, vol. 72, p. 66669
[10] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 4
  • [ 1786-85-2 ]
  • [ 1897-41-2 ]
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454
  • 5
  • [ 20098-38-8 ]
  • [ 57-09-0 ]
  • [ 1897-41-2 ]
Reference: [1] Patent: US4517129, 1985, A,
  • 6
  • [ 719-32-4 ]
  • [ 1897-41-2 ]
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 451 - 454
  • 7
  • [ 20098-38-8 ]
  • [ 151-50-8 ]
  • [ 1897-41-2 ]
Reference: [1] Synthetic Communications, 1985, vol. 15, # 6, p. 479 - 484
[2] Synthetic Communications, 1985, vol. 15, # 6, p. 479 - 484
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