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[ CAS No. 531508-54-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 531508-54-0
Chemical Structure| 531508-54-0
Chemical Structure| 531508-54-0
Structure of 531508-54-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 531508-54-0 ]

CAS No. :531508-54-0 MDL No. :MFCD17016040
Formula : C7H3F2IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JICIGSFWYAPNSD-UHFFFAOYSA-N
M.W :284.00 Pubchem ID :11044275
Synonyms :

Calculated chemistry of [ 531508-54-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.36
TPSA : 18.46 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0315 mg/ml ; 0.000111 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.176 mg/ml ; 0.00062 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0646 mg/ml ; 0.000228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.66

Safety of [ 531508-54-0 ]

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 [ 531508-54-0 ]

* 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 [ 531508-54-0 ]
  • Downstream synthetic route of [ 531508-54-0 ]

[ 531508-54-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1583-59-1 ]
  • [ 531508-54-0 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 3, p. 452 - 462
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