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[ CAS No. 340268-75-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 340268-75-9
Chemical Structure| 340268-75-9
Chemical Structure| 340268-75-9
Structure of 340268-75-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 340268-75-9 ]

CAS No. :340268-75-9 MDL No. :MFCD11501136
Formula : C8H7FIN Boiling Point : -
Linear Structure Formula :- InChI Key :FRJNAQONKJGNET-UHFFFAOYSA-N
M.W : 263.05 Pubchem ID :22745038
Synonyms :

Calculated chemistry of [ 340268-75-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.02
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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.81
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0604 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.298 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0206 mg/ml ; 0.0000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.19

Safety of [ 340268-75-9 ]

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 [ 340268-75-9 ]

* 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 [ 340268-75-9 ]

[ 340268-75-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 113975-22-7 ]
  • [ 106-95-6 ]
  • [ 340268-75-9 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 29, p. 6113 - 6120
  • 2
  • [ 372-48-5 ]
  • [ 340268-75-9 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 29, p. 6113 - 6120
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