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[ CAS No. 22532-61-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22532-61-2
Chemical Structure| 22532-61-2
Chemical Structure| 22532-61-2
Structure of 22532-61-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22532-61-2 ]

CAS No. :22532-61-2 MDL No. :MFCD08234722
Formula : C7H5BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LQTXMBDCLHZDAM-UHFFFAOYSA-N
M.W : 201.02 Pubchem ID :11954768
Synonyms :

Calculated chemistry of [ 22532-61-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.55
TPSA : 37.3 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.256 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.41 mg/ml ; 0.00204 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.473 mg/ml ; 0.00236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 22532-61-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22532-61-2 ]

* 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 [ 22532-61-2 ]
  • Downstream synthetic route of [ 22532-61-2 ]

[ 22532-61-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 126712-07-0 ]
  • [ 22532-61-2 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 34, p. 11044 - 11053
[2] Journal of Organic Chemistry, 1998, vol. 63, # 9, p. 3128 - 3132
  • 2
  • [ 863870-72-8 ]
  • [ 68-12-2 ]
  • [ 22532-61-2 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 23, p. 5840 - 5843
  • 3
  • [ 6630-33-7 ]
  • [ 22532-61-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 42, p. 11285 - 11288[2] Angew. Chem., 2014, vol. 126, # 42, p. 11467 - 11470,4
[3] Organic Letters, 2017, vol. 19, # 23, p. 6280 - 6283
  • 4
  • [ 67-66-3 ]
  • [ 591-20-8 ]
  • [ 22532-62-3 ]
  • [ 22532-61-2 ]
  • [ 22532-60-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 4, p. 734 - 740
  • 5
  • [ 135-02-4 ]
  • [ 22532-61-2 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 34, p. 11044 - 11053
  • 6
  • [ 96911-26-1 ]
  • [ 22532-61-2 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 7, p. 1542 - 1546
  • 7
  • [ 124639-28-7 ]
  • [ 22532-61-2 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 9, p. 3128 - 3132
  • 8
  • [ 67-66-3 ]
  • [ 591-20-8 ]
  • [ 22532-62-3 ]
  • [ 22532-61-2 ]
Reference: [1] Canadian Journal of Chemistry, 1997, vol. 75, # 6, p. 817 - 824
  • 9
  • [ 67-66-3 ]
  • [ 591-20-8 ]
  • [ 22532-62-3 ]
  • [ 22532-61-2 ]
  • [ 22532-60-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 4, p. 734 - 740
  • 10
  • [ 22532-61-2 ]
  • [ 74-88-4 ]
  • [ 126712-07-0 ]
Reference: [1] Canadian Journal of Chemistry, 1997, vol. 75, # 6, p. 817 - 824
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 4, p. 734 - 740
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