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[ CAS No. 5398-79-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5398-79-8
Chemical Structure| 5398-79-8
Chemical Structure| 5398-79-8
Structure of 5398-79-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5398-79-8 ]

CAS No. :5398-79-8 MDL No. :MFCD02664807
Formula : C8H6Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GWTUGCOXTFFBMM-UHFFFAOYSA-N
M.W : 205.04 Pubchem ID :94788
Synonyms :

Calculated chemistry of [ 5398-79-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.01
TPSA : 37.3 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.151 mg/ml ; 0.000738 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.11 mg/ml ; 0.000536 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.079 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 5398-79-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5398-79-8 ]

* 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 [ 5398-79-8 ]
  • Downstream synthetic route of [ 5398-79-8 ]

[ 5398-79-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 3218-50-6 ]
  • [ 5398-79-8 ]
YieldReaction ConditionsOperation in experiment
91% at 110℃; for 3 h; To a stirred solution of 2-(2,5-dichlorophenyl)acetonitrile (700 mg, 3.76 mmol, 1.00 equiv) in water (6 mL) was added sulfuric acid (8 mL) dropwise. The resulting solution was stirred for 3 h at 110 °C in an oil bath, diluted with H20 (100 mL), extracted with dichloromethane (3x50 mL) and the combined organic layers washed with brine (3x100 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure to provide 700 mg (91percent) of the product as a white solid.
Reference: [1] Patent: WO2013/96771, 2013, A1, . Location in patent: Page/Page column 165
[2] Phytochemistry (Elsevier), 1988, vol. 27, # l, p. 51 - 72
[3] Patent: WO2008/91594, 2008, A2, . Location in patent: Page/Page column 73
[4] Patent: WO2007/14290, 2007, A2, . Location in patent: Page/Page column 56
  • 2
  • [ 96129-66-7 ]
  • [ 5398-79-8 ]
Reference: [1] Patent: US6359151, 2002, B2, . Location in patent: Page column 79 - 80
  • 3
  • [ 34145-05-6 ]
  • [ 5398-79-8 ]
Reference: [1] Phytochemistry (Elsevier), 1988, vol. 27, # l, p. 51 - 72
  • 4
  • [ 2745-49-5 ]
  • [ 5398-79-8 ]
Reference: [1] Phytochemistry (Elsevier), 1988, vol. 27, # l, p. 51 - 72
  • 5
  • [ 67643-08-7 ]
  • [ 5398-79-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1978, vol. 43, p. 1276 - 1284
  • 6
  • [ 85482-13-9 ]
  • [ 5398-79-8 ]
Reference: [1] Patent: WO2007/14290, 2007, A2,
  • 7
  • [ 106-46-7 ]
  • [ 64-19-7 ]
  • [ 5398-79-8 ]
Reference: [1] Nippon Kagaku Zasshi, 1958, vol. 79, p. 1110,1112, 1113[2] Chem.Abstr., 1960, p. 5557
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