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[ CAS No. 63525-48-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 63525-48-4
Chemical Structure| 63525-48-4
Chemical Structure| 63525-48-4
Structure of 63525-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 63525-48-4 ]

CAS No. :63525-48-4 MDL No. :MFCD11521314
Formula : C8H4Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VSUKSWCSOBXUFG-UHFFFAOYSA-N
M.W : 291.92 Pubchem ID :12353544
Synonyms :

Calculated chemistry of [ 63525-48-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.62
TPSA : 34.14 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.149 mg/ml ; 0.00051 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.764 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0298 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.54

Safety of [ 63525-48-4 ]

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 [ 63525-48-4 ]

* 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 [ 63525-48-4 ]
  • Downstream synthetic route of [ 63525-48-4 ]

[ 63525-48-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 63525-48-4 ]
  • [ 13731-82-3 ]
Reference: [1] Chemistry - A European Journal, 2001, vol. 7, # 23, p. 5118 - 5134
  • 2
  • [ 36711-69-0 ]
  • [ 63525-48-4 ]
YieldReaction ConditionsOperation in experiment
94% With silver nitrate In ethanol; water for 0.666667 h; Reflux; Inert atmosphere General procedure: To a solution of 2d (302 mg, 0.516 mmol) in EtOH (10 mL) was added a solution of AgNO3 (369 mg, 2.17 mmol) in water (4 mL). The resulting mixture was heated at reflux under argon for 40 min. The solution was allowed to cool; AgBr was filtered off and washed with EtOH (2 × 5 mL). The solvent was evaporated and the residue was purifiedby recrystallisation (from hexane) to give 3d (146 mg, 94percent yield) as a white solid
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 26, p. 6786 - 6790[2] Angew. Chem., 2014, vol. 126, # 26, p. 6904 - 6908,5
[3] Synthesis (Germany), 2016, vol. 48, # 20, p. 3509 - 3514
[4] Chemical Communications, 2017, vol. 53, # 53, p. 7266 - 7269
[5] Helvetica Chimica Acta, 1944, vol. 27, p. 274,290
[6] Tetrahedron, 2011, vol. 67, # 22, p. 4110 - 4117
  • 3
  • [ 1074-24-4 ]
  • [ 63525-48-4 ]
Reference: [1] Macromolecules, 2002, vol. 35, # 12, p. 4636 - 4645
[2] Journal of the American Chemical Society, 2017, vol. 139, # 6, p. 2428 - 2434
[3] Journal of the American Chemical Society, 2017, vol. 139, # 7, p. 2786 - 2793
[4] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1977, vol. 31, p. 135 - 140
[5] Tetrahedron Letters, 1990, vol. 31, # 13, p. 1825 - 1828
[6] Journal of the American Chemical Society, 1990, vol. 112, # 14, p. 5655 - 5657
[7] Chemistry - A European Journal, 2001, vol. 7, # 23, p. 5118 - 5134
[8] Macromolecules, 2005, vol. 38, # 15, p. 6402 - 6410
[9] Organic Letters, 2007, vol. 9, # 18, p. 3571 - 3573
[10] Journal of Physical Organic Chemistry, 2005, vol. 18, # 9, p. 962 - 973
[11] Journal of the Chemical Society, 1952, p. 4085
[12] Journal of the Chemical Society, 1952, p. 4085
[13] Helvetica Chimica Acta, 1944, vol. 27, p. 274,290
[14] Angewandte Chemie - International Edition, 2014, vol. 53, # 26, p. 6786 - 6790[15] Angew. Chem., 2014, vol. 126, # 26, p. 6904 - 6908,5
[16] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 18, p. 4497 - 4503
[17] Synthesis (Germany), 2016, vol. 48, # 20, p. 3509 - 3514
[18] Synthesis (Germany), 2016, vol. 48, # 20, p. 3509 - 3514
[19] Journal of Materials Chemistry A, 2016, vol. 4, # 48, p. 18792 - 18803
[20] Chemical Communications, 2017, vol. 53, # 53, p. 7266 - 7269
[21] Journal of the American Chemical Society, 2018, vol. 140, # 3, p. 984 - 992
  • 4
  • [ 106-42-3 ]
  • [ 63525-48-4 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 18, p. 3571 - 3573
[2] Journal of Physical Organic Chemistry, 2005, vol. 18, # 9, p. 962 - 973
[3] Helvetica Chimica Acta, 1944, vol. 27, p. 274,290
[4] Tetrahedron, 2011, vol. 67, # 22, p. 4110 - 4117
[5] Angewandte Chemie - International Edition, 2014, vol. 53, # 26, p. 6786 - 6790[6] Angew. Chem., 2014, vol. 126, # 26, p. 6904 - 6908,5
  • 5
  • [ 105653-65-4 ]
  • [ 63525-48-4 ]
Reference: [1] Journal of Physical Organic Chemistry, 2005, vol. 18, # 9, p. 962 - 973
[2] Journal of the Chemical Society, 1952, p. 4085
[3] Macromolecules, 2010, vol. 43, # 13, p. 5544 - 5553
[4] RSC Advances, 2016, vol. 6, # 70, p. 65426 - 65433
  • 6
  • [ 623-27-8 ]
  • [ 63525-48-4 ]
Reference: [1] Chemistry - An Asian Journal, 2018, vol. 13, # 18, p. 2691 - 2699
  • 7
  • [ 128244-10-0 ]
  • [ 63525-48-4 ]
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 14, p. 5655 - 5657
  • 8
  • [ 36711-69-0 ]
  • [ 124-41-4 ]
  • [ 63525-48-4 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 31, p. 10054 - 10059
  • 9
  • [ 4845-68-5 ]
  • [ 63525-48-4 ]
Reference: [1] Journal of Materials Chemistry A, 2016, vol. 4, # 48, p. 18792 - 18803
  • 10
  • [ 7664-93-9 ]
  • [ 36711-69-0 ]
  • [ 63525-48-4 ]
Reference: [1] Helvetica Chimica Acta, 1944, vol. 27, p. 274,290
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