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[ CAS No. 357927-50-5 ] {[proInfo.proName]}

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Chemical Structure| 357927-50-5
Chemical Structure| 357927-50-5
Structure of 357927-50-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 357927-50-5 ]

CAS No. :357927-50-5 MDL No. :MFCD09260909
Formula : C5H3BrFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :AIEATTRZKVGMBO-UHFFFAOYSA-N
M.W : 175.99 Pubchem ID :21885884
Synonyms :

Calculated chemistry of [ 357927-50-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.89
TPSA : 12.89 ?2

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.325 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.34 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.124 mg/ml ; 0.000703 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 357927-50-5 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 357927-50-5 ]

* 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 [ 357927-50-5 ]
  • Downstream synthetic route of [ 357927-50-5 ]

[ 357927-50-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 357927-50-5 ]
  • [ 1189458-67-0 ]
Reference: [1] European Journal of Inorganic Chemistry, 2015, vol. 2015, # 29, p. 4878 - 4884
  • 2
  • [ 357927-50-5 ]
  • [ 667-27-6 ]
  • [ 1416732-46-1 ]
  • [ 1189458-67-0 ]
Reference: [1] Organic Process Research and Development, 2018, vol. 22, # 10, p. 1441 - 1447
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