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[ CAS No. 84743-77-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84743-77-1
Chemical Structure| 84743-77-1
Chemical Structure| 84743-77-1
Structure of 84743-77-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84743-77-1 ]

CAS No. :84743-77-1 MDL No. :MFCD22056138
Formula : C6H5BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RGVMEFXEWVKCLS-UHFFFAOYSA-N
M.W :205.01 Pubchem ID :354621
Synonyms :

Calculated chemistry of [ 84743-77-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 40.21
TPSA : 60.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.603 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.754 mg/ml ; 0.00368 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.53
Solubility : 6.05 mg/ml ; 0.0295 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 84743-77-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84743-77-1 ]

* 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 [ 84743-77-1 ]
  • Downstream synthetic route of [ 84743-77-1 ]

[ 84743-77-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 108-73-6 ]
  • [ 84743-77-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1995, # 6, p. 611 - 612
  • 2
  • [ 3354-82-3 ]
  • [ 108-73-6 ]
  • [ 84743-75-9 ]
  • [ 84743-77-1 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 335 - 344
  • 3
  • [ 108-73-6 ]
  • [ 3354-82-3 ]
  • [ 84743-75-9 ]
  • [ 84743-77-1 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 335 - 344
[2] Canadian Journal of Chemistry, 1989, vol. 67, p. 335 - 344
  • 4
  • [ 108-73-6 ]
  • [ 84743-75-9 ]
  • [ 84743-77-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1995, # 6, p. 611 - 612
[2] Synthesis, 2010, # 10, p. 1629 - 1632
  • 5
  • [ 83-30-7 ]
  • [ 108-73-6 ]
  • [ 84743-77-1 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 335 - 344
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