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[ CAS No. 72459-45-1 ] {[proInfo.proName]}

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Chemical Structure| 72459-45-1
Chemical Structure| 72459-45-1
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Product Details of [ 72459-45-1 ]

CAS No. :72459-45-1 MDL No. :MFCD13396249
Formula : C10H9BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :OXQPWBLBKUIDOU-UHFFFAOYSA-N
M.W : 237.10 Pubchem ID :13269319
Synonyms :

Calculated chemistry of [ 72459-45-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.68
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.134 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.18 mg/ml ; 0.00499 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0153 mg/ml ; 0.0000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 72459-45-1 ]

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 [ 72459-45-1 ]

* 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 [ 72459-45-1 ]
  • Downstream synthetic route of [ 72459-45-1 ]

[ 72459-45-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 288-32-4 ]
  • [ 3433-80-5 ]
  • [ 72459-45-1 ]
Reference: [1] Patent: WO2017/107979, 2017, A1, . Location in patent: Paragraph 294
[2] Synlett, 2006, # 18, p. 3170 - 3172
  • 2
  • [ 14221-01-3 ]
  • [ 150691-04-6 ]
  • [ 72459-45-1 ]
Reference: [1] Patent: US5219856, 1993, A,
  • 3
  • [ 288-32-4 ]
  • [ 95-46-5 ]
  • [ 72459-45-1 ]
YieldReaction ConditionsOperation in experiment
20 g
Stage #1: With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 16 h; Inert atmosphere; Reflux
Stage #2: With potassium carbonate In tetrachloromethane for 5 h; Inert atmosphere; Reflux
O-bromotoluene (20g, 117mmol),Bromosuccinimide (22.0 g, 123 mmol),Azobisisobutyronitrile (1 g) was dissolved in dry carbon tetrachloride (200 mL)Heat under reflux for 16 hours under nitrogen.The reaction was cooled to room temperature and filtered,Imidazole (15.9 g, 234 mmol) and potassium carbonate (33 g, 234 mmol) were added to the filtrate,Heat under reflux for 5 hours under nitrogen.LC-MS showed the reaction was complete,The reaction solution was filtered,The filtrate was concentrated,The residue was dissolved in dichloromethane (100 mL)Wash with water (2 × 50 mL).The organic phase is separated,Dried over anhydrous sodium sulfate,filter,concentrate,The residue was purified by flash silica gel column to give 1- (2-bromobenzyl) -1H-imidazole (20 g).
Reference: [1] Patent: CN107312005, 2017, A, . Location in patent: Paragraph 0103; 0104; 0105; 0106
  • 4
  • [ 288-32-4 ]
  • [ 3433-80-5 ]
  • [ 72459-45-1 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 25, p. 5469 - 5475
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