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Product Details of [ 106-37-6 ]

CAS No. :106-37-6 MDL No. :MFCD00000089
Formula : C6H4Br2 Boiling Point : -
Linear Structure Formula :C6H4(Br)2 InChI Key :SWJPEBQEEAHIGZ-UHFFFAOYSA-N
M.W : 235.90 Pubchem ID :7804
Synonyms :

Calculated chemistry of [ 106-37-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
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 : 41.84
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) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.0134 mg/ml ; 0.0000568 mol/l
Class : Moderately soluble
Log S (Ali) : -3.48
Solubility : 0.0774 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0184 mg/ml ; 0.000078 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.45

Safety of [ 106-37-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P273-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362 UN#:N/A
Hazard Statements:H315-H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 106-37-6 ]

* 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 [ 106-37-6 ]
  • Downstream synthetic route of [ 106-37-6 ]

[ 106-37-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 6165-68-0 ]
  • [ 106-37-6 ]
  • [ 40133-22-0 ]
Reference: [1] Chemistry - An Asian Journal, 2019,
  • 2
  • [ 106-37-6 ]
  • [ 76228-06-3 ]
Reference: [1] Australian Journal of Chemistry, 2011, vol. 64, # 4, p. 454 - 470
  • 3
  • [ 106-37-6 ]
  • [ 75-36-5 ]
  • [ 33243-33-3 ]
YieldReaction ConditionsOperation in experiment
68% With aluminum (III) chloride In dichloromethane at -20℃; for 3 h; 1,4-dibromobenzene (20 mmol), CH2Cl2 (50 mL) and CH3COCl (1.5 eq., 30 mmol) were added to a 250 mL round-bottom flask. After cooled to -20 oC, AlCl3 (3 eq., 8.0 g) was added to the mixture slowly. The reaction was stirred vigorously for 3 h at -20 oC. 80 mL ice water was added to the flask and the mixture was extracted with CH2Cl2 (30 mL x 3), dried by anhydrous Na2SO4. Evaporation of the solvent followed by purification on silica gel provided 1-(2,4-dibromophenyl)ethanone, yield 68percent.
Reference: [1] Chinese Chemical Letters, 2015, vol. 26, # 10, p. 1231 - 1235
  • 4
  • [ 106-37-6 ]
  • [ 75-36-5 ]
  • [ 33243-33-3 ]
  • [ 99-90-1 ]
Reference: [1] Molecules, 2010, vol. 15, # 8, p. 5561 - 5580
  • 5
  • [ 106-37-6 ]
  • [ 625-36-5 ]
  • [ 31736-73-9 ]
Reference: [1] Journal of Fluorine Chemistry, 2015, vol. 173, p. 63 - 68
  • 6
  • [ 106-37-6 ]
  • [ 35480-52-5 ]
Reference: [1] Research on Chemical Intermediates, 2016, vol. 42, # 3, p. 2525 - 2537
  • 7
  • [ 29473-56-1 ]
  • [ 106-37-6 ]
  • [ 30913-87-2 ]
Reference: [1] Heterocycles, 1980, vol. 14, # 3, p. 291 - 293
  • 8
  • [ 106-37-6 ]
  • [ 79832-89-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 1995, vol. 31, # 11, p. 1487 - 1491[2] Zhurnal Organicheskoi Khimii, 1995, vol. 31, # 11, p. 1657 - 1662
  • 9
  • [ 106-37-6 ]
  • [ 84892-43-3 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 7, p. 1855 - 1862
  • 10
  • [ 106-37-6 ]
  • [ 1240963-55-6 ]
Reference: [1] Patent: CN105601613, 2016, A,
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