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[ CAS No. 932-87-6 ] {[proInfo.proName]}

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Chemical Structure| 932-87-6
Chemical Structure| 932-87-6
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Product Details of [ 932-87-6 ]

CAS No. :932-87-6 MDL No. :MFCD00015715
Formula : C8H5Br Boiling Point : -
Linear Structure Formula :- InChI Key :BPVHWNVBBDHIQU-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :136737
Synonyms :

Calculated chemistry of [ 932-87-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.25
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 3.57
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0357 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.1 mg/ml ; 0.000555 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0845 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.22

Safety of [ 932-87-6 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P280-P304+P340+P312-P305+P351+P338+P310 UN#:N/A
Hazard Statements:H318-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 932-87-6 ]

* 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 [ 932-87-6 ]
  • Downstream synthetic route of [ 932-87-6 ]

[ 932-87-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 932-87-6 ]
  • [ 39136-63-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 7, p. 1208 - 1212
  • 2
  • [ 932-87-6 ]
  • [ 75-05-8 ]
  • [ 20662-93-5 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2672 - 2675
[2] Organic Letters, 2017, vol. 19, # 10, p. 2506 - 2509
  • 3
  • [ 672-13-9 ]
  • [ 932-87-6 ]
  • [ 26964-24-9 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 10, p. 5481 - 5486
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