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[ CAS No. 51323-43-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 51323-43-4
Chemical Structure| 51323-43-4
Structure of 51323-43-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51323-43-4 ]

CAS No. :51323-43-4 MDL No. :MFCD01632207
Formula : C7H8BBrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ATRFDLFMCLYROQ-UHFFFAOYSA-N
M.W : 214.85 Pubchem ID :2773281
Synonyms :

Calculated chemistry of [ 51323-43-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.1
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 0.11
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 1.04 mg/ml ; 0.00486 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 3.16 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.603 mg/ml ; 0.00281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 51323-43-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3261
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 51323-43-4 ]

* 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 [ 51323-43-4 ]

[ 51323-43-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 4394-11-0 ]
  • [ 51323-43-4 ]
  • N,N'-bis-(benzyl-3-boronic acid)-[3,4']bipyridinium dibromide [ No CAS ]
  • 2
  • [ 581-46-4 ]
  • [ 51323-43-4 ]
  • N,N'-bis-(benzyl-3-boronic acid)-[3,3']bipyridinium dibromide [ No CAS ]
  • 3
  • [ 1011531-26-2 ]
  • [ 51323-43-4 ]
  • [ 1011531-81-9 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; for 48h; 3-((4-((S)-3-((S)-4-Benzyl-2-oxooxazolidin-3-yl)-l-(isoxazol-3- yl)-3-oxopropyl)phenoxy)methyl)phenylboronic acid (34.1).; The phenol (7.5) (400 mg, 1.02 mmol) and <strong>[51323-43-4]3-(bromomethyl)phenylboronic acid</strong> (219 mg, 1.02 mmol) were dissolved in DMF (10 mL). Cesium carbonate (664 mg, 2.04 mmol) was added to the mixture, and the slurry was stirred for 48 hours. The reaction was then diluted with water and extracted with EtOAc (2 x 100 mL). The organic layers were combined and washed with a 1 M lithium chloride solution (1 x 50 mL) and brine (1 x 50 mL), and dried over magnesium sulfate. The filtrate was concentrated, and the residue was purified by medium pressure chromatography (silica gel, 30 to 100% EtOAc:hexanes) to give 34.1 (95.0 mg). MS ESI (pos.) m/e: 527.2 (M+H).
  • 4
  • [ 553-26-4 ]
  • [ 51323-43-4 ]
  • N,N'-bis-(benzyl-3-boronic acid)-[4,4']bipyridinium dibromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.4% In N,N-dimethyl-formamide; at 70℃; for 48h;Inert atmosphere; General procedure: To a solution of 1.74 g (8.1 mmol) 2-(bromomethyl)phenylboronic acid in 15 mL DMF was added 0.5 g (3.2 mmol) 4,4'-dipyridyl, and the reaction mixture was stirred at 70 C for 48 h under nitrogen. The orange precipitate was collected by filtration, washed with DMF, acetone, and then ether and dried under a stream of nitrogen to yield o-BBV. Other two BBV quenchers also obtained according to the above procedure.
  • 5
  • [ 51323-43-4 ]
  • [ 66224-66-6 ]
  • 9-m-boronobenzyladenine [ No CAS ]
  • 6
  • [ 51323-43-4 ]
  • [ 66224-66-6 ]
  • 9-m-boronobenzyladenine [ No CAS ]
  • [ 4261-14-7 ]
  • 7
  • sodium azide [ No CAS ]
  • [ 51323-43-4 ]
  • [ 68-12-2 ]
  • 3-(azidomethyl)phenylboronic acid*0.5DMF [ No CAS ]
  • 8
  • [ 51323-43-4 ]
  • N,N-dimethyl-4-[(pyrydin-4-yl)ethenyl]aniline [ No CAS ]
  • [ 849417-16-9 ]
  • 9
  • [ 128-08-5 ]
  • [ 17933-03-8 ]
  • [ 51323-43-4 ]
  • 10
  • [ 918473-93-5 ]
  • [ 51323-43-4 ]
  • [ 124-40-3 ]
  • 8-(3-dimethylaminomethyl-phenyl)-4-oxo-4,5-dihydro-3H-pyrrolo[2,3-c]quinoline-1-ethyl carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
10% In a sealed tube, 30 mg (0.14 mmol) of 3-bromomethylphenylboronic acid is dissolved in 100 muL of a 40% aqueous solution of dimethylamine and the solution is heated at 100 C. for 4 hours. The solvents are evaporated and the residue is taken up in 1.5 mL of anhydrous dioxan. The solution is degassed before adding 38 mg (0.14 mmol) of 8-bromo-4-oxo-4,5-dihydro-3H-pyrrolo[2,3-c]quinoline-1-ethyl carboxylate, 13 mg (0.028 mmol) of dichlorobis(triphenylphosphine)-palladium (11) and 200 muL (0.4 mmol) of a 2M aqueous solution of tribasic potassium triphosphate. The reaction mixture is stirred at II 0 C. for 20 hours. Water is added and the product is extracted with ethyl acetate. The organic phases are washed with a saturated aqueous solution of sodium chloride, dried over magnesium sulfate, filtered and evaporated. The residue is purified by chromatography on silica (eluent chloroform/methanol/ammonia 90/25/4) to give 5 mg (10%) of 8-(3-dimethylaminomethyl-phenyl)-4-oxo-4,5-dihydro-3H-pyrrolo[2,3-c]quinoline-1-ethyl carboxylate in the form of a beige solid.LCMS (IE, t/z): (M+1) 390.161H-NMR: deltaH ppm 400 MHz, DMSO13.04 (1H, bs, NH), 11.76 (1H, bs, NH), 9.62 (1H, d, CHarom), 8.02 (1H, s, CHarom), 773 (1H, dd, CHarom), 7.67 (1H, s, CHarom), 7.64 (1H, d, CHarom), 7.49 (2H, d, 2×CHarom), 7.32 (1H, d, CHarom), 4.33 (2H, q, CH2), 3.65 (2H, s, CH), 2.31 (6H, s, 2×CH3), 1.34 (3H, t, CH3).
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