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[ CAS No. 71738-83-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 71738-83-5
Chemical Structure| 71738-83-5
Chemical Structure| 71738-83-5
Structure of 71738-83-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 71738-83-5 ]

CAS No. :71738-83-5 MDL No. :MFCD12026113
Formula : C9H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :OGPLOEMLZOLURH-UHFFFAOYSA-N
M.W : 163.15 Pubchem ID :19898674
Synonyms :

Calculated chemistry of [ 71738-83-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.53
TPSA : 32.86 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.697 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 3.07 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0217 mg/ml ; 0.000133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 71738-83-5 ]

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 [ 71738-83-5 ]

* 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 [ 71738-83-5 ]
  • Downstream synthetic route of [ 71738-83-5 ]

[ 71738-83-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1065481-24-4 ]
  • [ 71738-83-5 ]
Reference: [1] Patent: US2013/267524, 2013, A1, . Location in patent: Paragraph 0056-0057
[2] Patent: WO2008/118468, 2008, A1, . Location in patent: Page/Page column 100
  • 2
  • [ 348-54-9 ]
  • [ 71738-83-5 ]
Reference: [1] Patent: US2013/267524, 2013, A1,
[2] Organic Process Research and Development, 2017, vol. 21, # 7, p. 1003 - 1011
[3] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 9, p. 947 - 951
[4] Patent: WO2008/118468, 2008, A1,
  • 3
  • [ 25893-50-9 ]
  • [ 71738-83-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 9, p. 947 - 951
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