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[ CAS No. 60546-62-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 60546-62-5
Chemical Structure| 60546-62-5
Structure of 60546-62-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 60546-62-5 ]

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Product Details of [ 60546-62-5 ]

CAS No. :60546-62-5 MDL No. :MFCD00156994
Formula : C8H5BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NRFYLBBOKXFHMO-UHFFFAOYSA-N
M.W : 245.03 Pubchem ID :278291
Synonyms :

Calculated chemistry of [ 60546-62-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.16
TPSA : 55.76 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.336 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.44 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 1.02 mg/ml ; 0.00415 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 60546-62-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 60546-62-5 ]

* 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 [ 60546-62-5 ]
  • Downstream synthetic route of [ 60546-62-5 ]

[ 60546-62-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15930-53-7 ]
  • [ 6642-34-8 ]
  • [ 60546-62-5 ]
  • [ 2973-59-3 ]
  • [ 75437-93-3 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1287 - 1293
  • 2
  • [ 15930-53-7 ]
  • [ 6642-34-8 ]
  • [ 60546-62-5 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 5885,5889
  • 3
  • [ 124-41-4 ]
  • [ 15930-53-7 ]
  • [ 6642-34-8 ]
  • [ 60546-62-5 ]
  • [ 2973-59-3 ]
  • [ 75437-93-3 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1287 - 1293
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