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[ CAS No. 7436-90-0 ] (2,2-Dibromovinyl)benzene

Cat. No.: A354596
Chemical Structure| 7436-90-0
Chemical Structure| 7436-90-0
Structure of 7436-90-0 * Storage: Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $55.00 Inquiry Inquiry
95% 250mg $74.00 Inquiry Inquiry
95% 1g $177.00 Inquiry Inquiry
95% 5g $533.00 Inquiry Inquiry

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Product Details of [ 7436-90-0 ]

CAS No. :7436-90-0 MDL No. :MFCD01024288
Formula : C8H6Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :CYLVUSZHVURAOY-UHFFFAOYSA-N
M.W : 261.94 Pubchem ID :161726
Synonyms :

Calculated chemistry of [ 7436-90-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.27
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 4.19
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 3.76
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 3.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00864 mg/ml ; 0.000033 mol/l
Class : Moderately soluble
Log S (Ali) : -3.9
Solubility : 0.033 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0168 mg/ml ; 0.000064 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 7436-90-0 ]

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

Application In Synthesis of [ 7436-90-0 ]

* 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 [ 7436-90-0 ]
  • Downstream synthetic route of [ 7436-90-0 ]

[ 7436-90-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7436-90-0 ]
  • [ 26964-24-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 6, p. 1218 - 1231
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