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[ CAS No. 1075-11-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1075-11-2
Chemical Structure| 1075-11-2
Chemical Structure| 1075-11-2
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Product Details of [ 1075-11-2 ]

CAS No. :1075-11-2 MDL No. :MFCD11226829
Formula : C9H6FN Boiling Point : -
Linear Structure Formula :- InChI Key :ALLJCJZVQMDEHE-UHFFFAOYSA-N
M.W : 147.15 Pubchem ID :21889847
Synonyms :

Calculated chemistry of [ 1075-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.7
TPSA : 12.89 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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.183 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 0.808 mg/ml ; 0.00549 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0162 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 1075-11-2 ]

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 [ 1075-11-2 ]

* 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 [ 1075-11-2 ]
  • Downstream synthetic route of [ 1075-11-2 ]

[ 1075-11-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 918488-54-7 ]
  • [ 1075-11-2 ]
Reference: [1] Patent: WO2007/240, 2007, A1, . Location in patent: Page/Page column 43
[2] Patent: WO2007/12421, 2007, A1, . Location in patent: Page/Page column 35-36
[3] Patent: WO2008/77551, 2008, A1, . Location in patent: Page/Page column 44
[4] Patent: WO2008/77554, 2008, A1, . Location in patent: Page/Page column 46
[5] Patent: WO2008/77556, 2008, A1, . Location in patent: Page/Page column 48
[6] Patent: WO2007/12422, 2007, A1, . Location in patent: Page/Page column 34
  • 2
  • [ 34784-05-9 ]
  • [ 1075-11-2 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 10, p. 3792 - 3795
  • 3
  • [ 7651-82-3 ]
  • [ 1075-11-2 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 8, p. 1041 - 1044
  • 4
  • [ 459-57-4 ]
  • [ 1075-11-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 715 - 734
  • 5
  • [ 1075-11-2 ]
  • [ 214045-86-0 ]
Reference: [1] Patent: US2008/70935, 2008, A1,
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