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[ CAS No. 55289-36-6 ] {[proInfo.proName]}

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Chemical Structure| 55289-36-6
Chemical Structure| 55289-36-6
Structure of 55289-36-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55289-36-6 ]

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Product Details of [ 55289-36-6 ]

CAS No. :55289-36-6 MDL No. :MFCD00051579
Formula : C7H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :IILVSKMKMOJHMA-UHFFFAOYSA-N
M.W : 186.05 Pubchem ID :123538
Synonyms :

Calculated chemistry of [ 55289-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.51
TPSA : 26.02 ?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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.216 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.61 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0981 mg/ml ; 0.000527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 55289-36-6 ]

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

Application In Synthesis of [ 55289-36-6 ]

* 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 [ 55289-36-6 ]

[ 55289-36-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 55289-36-6 ]
  • [ 61563-25-5 ]
  • 2
  • [ 55289-36-6 ]
  • [ 952511-74-9 ]
  • 3
  • [ 55289-36-6 ]
  • [ 628692-15-9 ]
  • [ 1207479-90-0 ]
  • 4
  • [ 55289-36-6 ]
  • [ 628692-15-9 ]
  • 1-cyclopentyl-N-((1S)-2-[1-(2-methoxypyrimidin-5-yl)-1H-indazol-4-yl]amino}-1-methylethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide [ No CAS ]
  • 5
  • [ 32703-79-0 ]
  • [ 55289-36-6 ]
  • [ 1231890-91-7 ]
YieldReaction ConditionsOperation in experiment
45.2% With acetic acid; at 100℃; for 2h; 4.1.38 2-(3-Bromo-2-methylphenyl)-5-(tert-butyl)isoindoline-1,3-dione (7l) A mixture of <strong>[32703-79-0]5-(tert-butyl)isobenzofuran-1,3-dione</strong> (93 mg, 0.5 mmol), 3-bromo-2-methylaniline (100 mg, 0.5 mmol) in AcOH (2 mL) was stirred at 100 C for 2 h. The reaction mixture was cooled down to room temperature and diluted with water (10 mL), and then the NaHCO3 solution was added. The product was extracted three times with EtOAc (30 mL) and the combined organic layer was dried over Na2SO4. The solvent was removed in vacuo and the residue product was purified on a silica gel column using petroleum ether/EtOAc (4:1, v/v) as eluent to afford 7l (83 mg, 45.2%) as a gray solid. MS (ESI) m/z 372.1 [M+H]+; 1H NMR (400 MHz, DMSO-d6): delta 7.97-7.95 (m, 1H), 8.42 (s, 1H), 7.93-7.91 (d, J = 8.60 Hz, 1H), 7.77-7.75 (d, J = 8.00 Hz, 1H), 7.44-7.43 (d, J = 7.72 Hz, 1H), 7.33-7.29 (t, J = 15.90 Hz, 1H), 2.17 (s, 3H), 1.38 (s, 9H).
With acetic acid; at 100℃; for 1h; To a solution of <strong>[32703-79-0]4-tert-butylphthalic anhydride</strong> (4.39 g, 21.5 mmol) in acetic acid (40 mL), 3-bromo-2-methylaniline(2.65 mL, 21.5 mmol) was added and stirred at 100 C for 1 h. The reaction mixture was concentrated under reducedpressure, and diluted with ethyl acetate (300 mL), washed with water (100 mL), saturated sodium hydrogen carbonatesolution (100 mL) and brine (100 mL), dried over sodium sulfate, filtered and concentrated. The crude material was suspended in hexane, then the precipitate was collected by filtration, washed with hexane then dried to afford 2-(3-bromo-2-methylphenyl)-5-(tert-butyl)isoindoline-1,3-di one (7.0 g). 1H NMR (400 MHz, CDCl3) delta 8.00 (dd, J = 1.7, 0.7 Hz, 1H), 7.93 - 7.77 (m, 2H), 7.67 (dd, J = 7.6, 1.8 Hz, 1H),7.24 - 7.12 (m, 2H), 2.27 (s, 3H), 1.42 (s, 9H).
  • 6
  • [ 32703-79-0 ]
  • [ 55289-36-6 ]
  • 5-(tert-butyl)-2-(2-methyl-3-(1-methyl-5-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)isoindoline-1,3-dione [ No CAS ]
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