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[ CAS No. 5332-25-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5332-25-2
Chemical Structure| 5332-25-2
Structure of 5332-25-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5332-25-2 ]

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Product Details of [ 5332-25-2 ]

CAS No. :5332-25-2 MDL No. :MFCD00024023
Formula : C9H6BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :IFIHYLCUKYCKRH-UHFFFAOYSA-N
M.W : 208.05 Pubchem ID :79243
Synonyms :

Calculated chemistry of [ 5332-25-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 12.89 ?2

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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.054 mg/ml ; 0.00026 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.363 mg/ml ; 0.00174 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00574 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 5332-25-2 ]

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

Application In Synthesis of [ 5332-25-2 ]

* 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.

  • Downstream synthetic route of [ 5332-25-2 ]

[ 5332-25-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 5332-25-2 ]
  • [ 791626-58-9 ]
  • 2
  • [ 5332-25-2 ]
  • [ 99071-54-2 ]
  • 3
  • [ 5332-25-2 ]
  • [ 381-98-6 ]
  • 6-[(E)-3,3,3-trifluoro-1-propen-1-yl]quinoline [ No CAS ]
  • 4
  • [ 5332-25-2 ]
  • [ 98-80-6 ]
  • [ 3894-25-5 ]
  • [ 861872-54-0 ]
YieldReaction ConditionsOperation in experiment
35 mg; 45 mg With ammonium peroxodisulfate; zinc trifluoromethanesulfonate; silver nitrate; In dichloromethane; water; at 20℃; for 4h; General procedure: Ammonium persulfate (3 equiv, 342 mg), phenylboronic acid (1.5 equiv, 91 mg), silver nitrate (0.2 equiv, 17 mg), and zinc trifluoromethanesulfonate (0.2 equiv, 36 mg) were combined ina 10 mL round bottom flask. A heterocycle (1 equiv, 0.5 mmol) was then added to the same flask and solvated with water (0.4 mL) and CH2Cl2 (1.6 mL). The resulting mixture was sonicated for 10 sec and placed on a stir plate to stir vigorously at room temperature for 4 h. The reaction was quenched with 28% ammonium hydroxide (2 mL), diluted with water (10 mL), and extracted with CH2Cl2 (3 x 10 mL). The organic layer was dried over sodium sulfate, filtered through cotton, and evaporated en vacuo. The products were purified by column chromatography (SiO2, 5-20% EtOAc/hexanes). Products 3b, 3c, and 3d required further purification by crystallization as the trifluoromethanesulfonic acid salts and recrystallization from THF/hexanes.
  • 5
  • [ 5332-25-2 ]
  • [ 1128-56-9 ]
  • C18H14N4 [ No CAS ]
  • 6
  • [ 5332-25-2 ]
  • [ 100-59-4 ]
  • [ 3894-25-5 ]
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