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[ CAS No. 4906-68-7 ] {[proInfo.proName]}

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Chemical Structure| 4906-68-7
Chemical Structure| 4906-68-7
Structure of 4906-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4906-68-7 ]

CAS No. :4906-68-7 MDL No. :MFCD18378258
Formula : C13H9BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XVZSXNULHSIRCQ-UHFFFAOYSA-N
M.W : 293.11 Pubchem ID :268734
Synonyms :
3-bromo-5-phenyl Salicylic Acid;NSC 109116

Calculated chemistry of [ 4906-68-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.56
TPSA : 57.53 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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.00841 mg/ml ; 0.0000287 mol/l
Class : Moderately soluble
Log S (Ali) : -4.87
Solubility : 0.00397 mg/ml ; 0.0000135 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00813 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 4906-68-7 ]

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

Application In Synthesis of [ 4906-68-7 ]

* 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.

  • Downstream synthetic route of [ 4906-68-7 ]

[ 4906-68-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 323-87-5 ]
  • [ 4906-68-7 ]
  • 2
  • [ 4906-68-7 ]
  • [ 1144-88-3 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; sodium carbonate; sodium hydrogensulfite at 156℃;
YieldReaction ConditionsOperation in experiment
5,2-Ph(OH)C6H3COOH, Brom, Eg.;
  • 4
  • methyl 3-bromo-5-phenylsalicylate [ No CAS ]
  • [ 4906-68-7 ]
YieldReaction ConditionsOperation in experiment
86% With lithium hydroxide In tetrahydrofuran; water at 70℃; for 24h; Reflux;
41 mg With sodium hydroxide In 1,4-dioxane at 60℃; for 3h;
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