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[ CAS No. 3354-82-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3354-82-3
Chemical Structure| 3354-82-3
Chemical Structure| 3354-82-3
Structure of 3354-82-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3354-82-3 ]

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Product Details of [ 3354-82-3 ]

CAS No. :3354-82-3 MDL No. :MFCD01706660
Formula : C6H3Br3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FVXWNUUQRAHIRN-UHFFFAOYSA-N
M.W :362.80 Pubchem ID :76885
Synonyms :

Calculated chemistry of [ 3354-82-3 ]

Physicochemical Properties

Num. heavy atoms : 12
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 : 55.61
TPSA : 60.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.31
Solubility : 0.018 mg/ml ; 0.0000495 mol/l
Class : Moderately soluble
Log S (Ali) : -3.87
Solubility : 0.0494 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.239 mg/ml ; 0.000659 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 3354-82-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3354-82-3 ]

* 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 [ 3354-82-3 ]
  • Downstream synthetic route of [ 3354-82-3 ]

[ 3354-82-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3354-82-3 ]
  • [ 108-73-6 ]
  • [ 84743-75-9 ]
  • [ 84743-77-1 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 335 - 344
  • 2
  • [ 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
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