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[ CAS No. 118527-30-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118527-30-3
Chemical Structure| 118527-30-3
Chemical Structure| 118527-30-3
Structure of 118527-30-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118527-30-3 ]

CAS No. :118527-30-3 MDL No. :MFCD00236210
Formula : C8H3BrF6 Boiling Point : -
Linear Structure Formula :- InChI Key :KMISZWJLTZOROU-UHFFFAOYSA-N
M.W : 293.00 Pubchem ID :2736139
Synonyms :

Calculated chemistry of [ 118527-30-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.15
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 6.79
Log Po/w (MLOGP) : 5.08
Log Po/w (SILICOS-IT) : 4.6
Consensus Log Po/w : 4.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00771 mg/ml ; 0.0000263 mol/l
Class : Moderately soluble
Log S (Ali) : -4.1
Solubility : 0.0235 mg/ml ; 0.0000801 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00284 mg/ml ; 0.00000968 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 118527-30-3 ]

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 [ 118527-30-3 ]

* 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 [ 118527-30-3 ]
  • Downstream synthetic route of [ 118527-30-3 ]

[ 118527-30-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 109-65-9 ]
  • [ 402-31-3 ]
  • [ 328-70-1 ]
  • [ 118527-30-3 ]
  • [ 327-75-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
[2] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
[3] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
  • 2
  • [ 109-65-9 ]
  • [ 402-31-3 ]
  • [ 328-70-1 ]
  • [ 118527-30-3 ]
  • [ 327-75-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
[2] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
[3] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
  • 3
  • [ 109-65-9 ]
  • [ 402-31-3 ]
  • [ 328-70-1 ]
  • [ 118527-30-3 ]
  • [ 327-75-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
[2] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
[3] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 5, p. 1625 - 1632
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