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[ CAS No. 825-40-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 825-40-1
Chemical Structure| 825-40-1
Chemical Structure| 825-40-1
Structure of 825-40-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 825-40-1 ]

CAS No. :825-40-1 MDL No. :MFCD02683063
Formula : C8H6BrClO Boiling Point : -
Linear Structure Formula :- InChI Key :URBATMJMOGHOCE-UHFFFAOYSA-N
M.W : 233.49 Pubchem ID :4712644
Synonyms :

Calculated chemistry of [ 825-40-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.35
TPSA : 17.07 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 2.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0801 mg/ml ; 0.000343 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.268 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0145 mg/ml ; 0.0000619 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 825-40-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 825-40-1 ]

* 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 [ 825-40-1 ]
  • Downstream synthetic route of [ 825-40-1 ]

[ 825-40-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1086601-87-7 ]
  • [ 825-40-1 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 22, p. 5566 - 5569
[2] Tetrahedron Letters, 2017, vol. 58, # 4, p. 285 - 288
[3] Chemistry - An Asian Journal, 2018, vol. 13, # 15, p. 1897 - 1901
  • 2
  • [ 84459-33-6 ]
  • [ 825-40-1 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 22, p. 5566 - 5569
[2] Tetrahedron Letters, 2017, vol. 58, # 4, p. 285 - 288
[3] Chemistry - An Asian Journal, 2018, vol. 13, # 15, p. 1897 - 1901
  • 3
  • [ 936-08-3 ]
  • [ 75-16-1 ]
  • [ 825-40-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 1, p. 80 - 83
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