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[ CAS No. 55095-15-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 55095-15-3
Chemical Structure| 55095-15-3
Chemical Structure| 55095-15-3
Structure of 55095-15-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55095-15-3 ]

CAS No. :55095-15-3 MDL No. :MFCD09731160
Formula : C13H12BrN Boiling Point : -
Linear Structure Formula :- InChI Key :SPVWGVSMLZCEQX-UHFFFAOYSA-N
M.W : 262.15 Pubchem ID :16784425
Synonyms :

Calculated chemistry of [ 55095-15-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.3
TPSA : 26.02 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.74
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0313 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.108 mg/ml ; 0.00041 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000913 mg/ml ; 0.00000348 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.23

Safety of [ 55095-15-3 ]

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

Application In Synthesis of [ 55095-15-3 ]

* 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.

  • Downstream synthetic route of [ 55095-15-3 ]

[ 55095-15-3 ] Synthesis Path-Downstream   1~8

  • 2
  • [ 4214-28-2 ]
  • [ 55095-15-3 ]
  • [ 1257872-00-6 ]
  • 3
  • [ 90-14-2 ]
  • [ 55095-15-3 ]
  • [ 1257872-01-7 ]
  • 4
  • [ 615-37-2 ]
  • [ 55095-15-3 ]
  • [ 78-94-4 ]
  • [ 1527521-11-4 ]
  • 5
  • [ 55095-15-3 ]
  • [ 19099-54-8 ]
  • [ 78-94-4 ]
  • [ 1527521-16-9 ]
  • 6
  • [ 63452-69-7 ]
  • [ 55095-15-3 ]
  • [ 78-94-4 ]
  • [ 1527521-13-6 ]
  • 7
  • [ 529-28-2 ]
  • [ 55095-15-3 ]
  • [ 78-94-4 ]
  • [ 1527521-14-7 ]
  • 8
  • [ 288-32-4 ]
  • [ 55095-15-3 ]
  • [2-(1H-imidazol-1-yl)phenyl](phenyl)methanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
46% With copper(I) oxide; 8-quinolinol; caesium carbonate; In acetonitrile; at 70 - 90℃; [2-(1 H-imidazol-1 -yl)phenyl](phenyl)methanamine - To a solution of <strong>[55095-15-3](2-bromophenyl)(phenyl)methanamine</strong> (500 mg, 2 mmol) in acetonitrile (10 mL) was added imidazole (190 mg, 2.80 mmol), Cu20 (14 mg, 0.1 mmol), Cs2C03 (1 .24 g, 3.8 mmol) and 8-hydroxyquinoline (55 mg, 0.38 mmol). The reaction was carried out for 70h at 90C. The mixture was filtered through Celite and concentrated to dryness, then partitioned between water and CH2CI2. The aqueous layer was extracted twice. The combined organic layers were dried over MgS04, filtered and the solution was concentrated under reduced pressure. The crude material was purified on silica gel column chromatography using i) CH2CI2/MeOH (20:1 ) ii) EtOAc:hexanes to EtOAc:MeOH (1 :1 to 7:3) as eluents followed by hydrochloride formation slurred with diethyl ether. The free base was realized and slurred with pentane:Et20 (1 :1 ) - Yield: 46% ; appearance: green solid ; 1 H NMR, d (ppm) (Methanol d4): 4.98 (s, 1 H); 7.03-7.06 (m, 2H); 7.1 1 (s, 1 H); 7.15 (s, 1 H); 7.18-7.29 (m, 4H); 7.43 (dt, 1 H, J=1.5Hz , J=7.7Hz); 7.51 (s, 1 H); 7.58 (dt, 1 H, J=1 .2Hz , J=7.6Hz); 7.81 (dd, 1 H, J=1 .4Hz , J=7.9Hz)
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