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[ CAS No. 96740-92-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 96740-92-0
Chemical Structure| 96740-92-0
Chemical Structure| 96740-92-0
Structure of 96740-92-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96740-92-0 ]

CAS No. :96740-92-0 MDL No. :MFCD06797932
Formula : C7H7FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IXBHZARBEOBOTB-UHFFFAOYSA-N
M.W : 142.13 Pubchem ID :53939912
Synonyms :

Calculated chemistry of [ 96740-92-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.55
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.65 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 8.76 mg/ml ; 0.0616 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 1.76 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 96740-92-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 96740-92-0 ]

* 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 [ 96740-92-0 ]
  • Downstream synthetic route of [ 96740-92-0 ]

[ 96740-92-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 65145-13-3 ]
  • [ 96740-92-0 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 39, p. 7193 - 7196
[2] Patent: WO2013/105753, 2013, A1, . Location in patent: Paragraph 112; 113; 114; 115; 116
[3] ChemMedChem, 2013, vol. 8, # 5, p. 779 - 799
  • 2
  • [ 348-27-6 ]
  • [ 96740-92-0 ]
Reference: [1] Chemistry Letters, 2008, vol. 37, # 4, p. 436 - 437
[2] Journal of Medicinal Chemistry, 2015, vol. 57, # 21, p. 8984 - 8998
  • 3
  • [ 197507-22-5 ]
  • [ 96740-92-0 ]
Reference: [1] ChemMedChem, 2013, vol. 8, # 5, p. 779 - 799
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