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[ CAS No. 185342-88-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 185342-88-5
Chemical Structure| 185342-88-5
Chemical Structure| 185342-88-5
Structure of 185342-88-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 185342-88-5 ]

CAS No. :185342-88-5 MDL No. :MFCD09032322
Formula : C8H8Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UZFUWYMMUGVSCE-UHFFFAOYSA-N
M.W :295.96 Pubchem ID :11645053
Synonyms :

Calculated chemistry of [ 185342-88-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.83
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.93
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 3.06

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 : 0.0324 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.144 mg/ml ; 0.000488 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0133 mg/ml ; 0.0000449 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 185342-88-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 185342-88-5 ]

* 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 [ 185342-88-5 ]
  • Downstream synthetic route of [ 185342-88-5 ]

[ 185342-88-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 151-10-0 ]
  • [ 17715-69-4 ]
  • [ 185342-88-5 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 47, p. 8609 - 8612
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