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[ CAS No. 244205-40-1 ] {[proInfo.proName]}

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Chemical Structure| 244205-40-1
Chemical Structure| 244205-40-1
Structure of 244205-40-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 244205-40-1 ]

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Product Details of [ 244205-40-1 ]

CAS No. :244205-40-1 MDL No. :MFCD01114672
Formula : C6H6BBrO2 Boiling Point : -
Linear Structure Formula :BrC6H4B(OH)2 InChI Key :PLVCYMZAEQRYHJ-UHFFFAOYSA-N
M.W : 200.83 Pubchem ID :2773294
Synonyms :

Calculated chemistry of [ 244205-40-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.97
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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.762 mg/ml ; 0.0038 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 2.11 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.44 mg/ml ; 0.00716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 244205-40-1 ]

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 [ 244205-40-1 ]

* 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.

  • Downstream synthetic route of [ 244205-40-1 ]

[ 244205-40-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 932-32-1 ]
  • [ 298-12-4 ]
  • [ 244205-40-1 ]
  • (2-bromo-phenyl)-[(2-chloro-phenyl)-methyl-amino]-acetic acid [ No CAS ]
  • 2
  • [ 244205-40-1 ]
  • [ 269066-75-3 ]
  • [ 479-79-8 ]
  • 3
  • [ 42872-74-2 ]
  • [ 244205-40-1 ]
  • [ 1263048-07-2 ]
  • 5
  • [ 109179-31-9 ]
  • [ 244205-40-1 ]
  • C14H11BrO [ No CAS ]
  • 7
  • [ 40000-20-2 ]
  • [ 244205-40-1 ]
  • C18H11BrN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
73.68% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 6h;Inert atmosphere; Reflux; In the 1L three bottles,9-bromo-phenanthroline (51.82 g, 0.20 mol) was added,O-bromobenzeneboronic acid (42.18 g, 0.21 mol)Potassium carbonate (55.2 g, 0.40 mol),165.6 g of water,Pd (PPh3) 4 (1.156 g, 1.0 mmol),Toluene (300 mL),Anhydrous ethanol (100 mL),N2 protection,Heating up to reflux,Insulation reaction 6 hours,Stop reaction, cool to 25 ,The organic phase was washed and neutralized. The organic phase was decompressed to remove the solvent. The solvent was purified by pure toluene column chromatography, toluene, ethanol recrystallization,To give intermediate 1-1 (yield 73.68percent).
  • 8
  • [ 54151-74-5 ]
  • [ 244205-40-1 ]
  • C17H12BrN [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; for 18h;Reflux; 4.00 g (17.1 mmol, 1.0 equiv.) of Intermediate b1, 4.12 g (20.51 mmol, 1.2 equiv.) of (2-bromophenyl)boronic acid, 1.38 g (1.20 mmol, 0.07 equiv.) of tetrakis(triphenylphosphine)palladium(0), and 4.53 g (42.72 mmol, 2.5 equiv.) of sodium carbonate were mixed with a solvent (0.6 M) in which toluene, ethanol, and distilled water (H2O) were mixed at a ratio of 3:1:1, and the resulting mixture was refluxed for 18 hours. The mixture obtained therefrom was cooled to room temperature, and a precipitate was filtered therefrom to obtain a solid. The obtained solid was washed with EA/H2O and purified by column chromatography (while increasing a rate of EA/Hex to between 5% and 10%) to obtain 4.24 g (yield: 80%) of Intermediate B1. The obtained product was identified by Mass and HPLC analysis. HRMS (MALDI) calcd for C17H12BrN: m/z 309.0153, Found: 309.0154.
  • 9
  • [ 244205-40-1 ]
  • [ 1015460-62-4 ]
  • 10
  • [ 13534-90-2 ]
  • [ 244205-40-1 ]
  • [ 1312012-36-4 ]
YieldReaction ConditionsOperation in experiment
89% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; for 24h;Inert atmosphere; Reflux; Pd(PPh3)4 (244 mg, 0.211 mmol, 0.05 equiv.), was charged to pressure tube contained <strong>[13534-90-2]3,4-dibromopyridine</strong> (1 g, 4.22 mmol, 1 equiv.), o-bromophenylboronic acid (848 mg, 4.22 mmol, 1 equiv.) under argon. The tube was backfilled with argon several times. The degassed THF (35 mL), 1M aqueous K2CO3 (25 mL) and 10% aqueous KOH (5 drops) was added under argon. The reaction mixture was backfilled with argon several times, then refluxed for 24 h. After cooling, the reaction mixture was diluted with dichloromethane (60 mL), and the resulting mixture was filtered through a pad of Celite, which was washed three times with dichloromethane (40 mL). The filtrate was concentrated in vacuo. The crude product was purified by flash chromatography (silica gel; hexane/ ethyl acetate, 5:1) to yield 3 (1.176 g, 89%) as colorless oil. 1H NMR (500 MHz, Chloroform-d) delta 8.84 (s, 1H), 8.59 (d, J = 4.9 Hz, 1H), 7.68 (dd, J = 8.1, 1.2 Hz, 1H), 7.44 - 7.37 (m, 1H), 7.30 (td, J = 7.8, 1.8 Hz, 1H), 7.22 - 7.17 (m, 2H); 13C NMR (126 MHz, Chloroform-d) delta 152.20, 149.49, 148.14, 139.33, 132.93, 130.25, 130.19, 127.42, 125.64, 122.20, 121.97.
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