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[ CAS No. 198633-76-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 198633-76-0
Chemical Structure| 198633-76-0
Chemical Structure| 198633-76-0
Structure of 198633-76-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 198633-76-0 ]

CAS No. :198633-76-0 MDL No. :MFCD06660277
Formula : C8H6FN Boiling Point : -
Linear Structure Formula :- InChI Key :UCSKOUQDVWADGZ-UHFFFAOYSA-N
M.W : 135.14 Pubchem ID :18677151
Synonyms :

Calculated chemistry of [ 198633-76-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.08
TPSA : 23.79 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.478 mg/ml ; 0.00354 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.777 mg/ml ; 0.00575 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.103 mg/ml ; 0.000762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 198633-76-0 ]

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

Application In Synthesis of [ 198633-76-0 ]

* 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 [ 198633-76-0 ]
  • Downstream synthetic route of [ 198633-76-0 ]

[ 198633-76-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 6575-09-3 ]
  • [ 198633-76-0 ]
YieldReaction ConditionsOperation in experiment
66% With cesium fluoride In dimethyl sulfoxide Example 41
Synthesis of [4-(5-Ethyl-3-pyridin-3-yl-pyrazol-1-yl)phenyl]-(2-fluoro-6-methylbenzyl)amine
A mixture of 2-chloro-6-methylbenzonitrile (5 g, 33.0 mmol) and CsF (14 g, 92.2 mmol) in DMSO (30 ml) was heated at 140° C. for 15 hr and then allowed to cool to room temperature.
It was diluted with water, extracted with dichloromethane, washed with brine, dried (Na2SO4) and concentrated to give 2-fluoro-6-methylbenzonitrile (2.93 g, 66percent).
Reference: [1] Patent: US6506747, 2003, B1,
  • 2
  • [ 557-21-1 ]
  • [ 883502-14-5 ]
  • [ 198633-76-0 ]
Reference: [1] Patent: WO2013/62892, 2013, A1, . Location in patent: Page/Page column 39
[2] Patent: WO2013/90271, 2013, A1, . Location in patent: Page/Page column 58
[3] Patent: WO2013/28474, 2013, A1, . Location in patent: Page/Page column 56; 59
  • 3
  • [ 883502-14-5 ]
  • [ 198633-76-0 ]
Reference: [1] Patent: WO2014/99633, 2014, A2, . Location in patent: Page/Page column 54; 57
  • 4
  • [ 748101-41-9 ]
  • [ 883502-14-5 ]
  • [ 198633-76-0 ]
Reference: [1] Patent: WO2014/126944, 2014, A2, . Location in patent: Page/Page column 80; 83
[2] Patent: EP2744499, 2016, B1, . Location in patent: Paragraph 0144; 0148
  • 5
  • [ 446-52-6 ]
  • [ 74-88-4 ]
  • [ 198633-76-0 ]
Reference: [1] Patent: US6063789, 2000, A,
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