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[ CAS No. 5344-78-5 ] {[proInfo.proName]}

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Chemical Structure| 5344-78-5
Chemical Structure| 5344-78-5
Structure of 5344-78-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5344-78-5 ]

CAS No. :5344-78-5 MDL No. :MFCD00051511
Formula : C7H6BrNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KCOBIBRGPCFIGF-UHFFFAOYSA-N
M.W : 232.03 Pubchem ID :79288
Synonyms :

Calculated chemistry of [ 5344-78-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.46
TPSA : 55.05 ?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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.145 mg/ml ; 0.000624 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0754 mg/ml ; 0.000325 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.399 mg/ml ; 0.00172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 5344-78-5 ]

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

Application In Synthesis of [ 5344-78-5 ]

* 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 [ 5344-78-5 ]

[ 5344-78-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 5344-78-5 ]
  • [ 78137-76-5 ]
YieldReaction ConditionsOperation in experiment
87% A solution of boron tribromide (250 mmol) in dichloromethane (200 mL) was added drop wise over 1 h to a solution of the nitrobromide (100 mmol) in dichloromethane (250 mL) at -78° C. The reaction mixture was allowed to warm to rt and was maintained for 30 h. The reaction mixture was cooled to 0° C., quenched with water (300 mL) and the aqueous layer was extracted with ethyl acetate (2*300 mL). The combined organic layers were washed with saturated sodium bicarbonate (2*300 mL), dried (magnesium sulfate), and concentrated to provide the nitrophenol in 87percent yield as a brown crystalline solid.
87% A solution of boron tribromide (250 mmol) in dichloromethane (200 mL) was added drop wise over 1 h to a solution of the nitrobromide (100 mmol) in dichloromethane (250 mL) at -78 0C. The reaction mixture was allowed to warm to rt and was maintained for 30 h. The reaction mixture was cooled to 0 0C, quenched with <n="79"/>>yater (300 mL) and the aqueous layer was extracted with ethyl acetate (2 x 300 mL). The combined organic layers were washed with saturated sodium bicarbonate (2 x 300 mL), dried (magnesium sulfate), and concentrated to provide the nitrophenol in 87percent yield as a brown crystalline solid.
79% Step 1 . Synthesis of 4-bromo-3-nitrophenol (C3). 1 -Bromo-4-nnethoxy- 2-nitrobenzene (170 g, 0.73 mol) was dissolved in dichloromethane (1 .5 L) in a 5-liter, 3-necked flat-bottomed flask equipped with a thermometer, pressure-equalizing dropping funnel and exhaust gas scrubber (1 M aqueous sodium hydroxide). The solution was cooled to -78 °C under argon. Boron tribromide (176 ml_, 1 .86 mol) was dissolved in cold dichloromethane (1 .6 L, 0 °C); this was added to the cooled reaction via the dropping funnel over 2 hours. An exotherm brought the temperature to -55 °C. At the completion of the addition, the cooling bath was removed and the reaction was allowed to warm to RT and stir for 48 hours.The reaction mixture was added to cold water (2.0 L, ice/water bath) over 4 hours via a dropping funnel, maintaining the internal temperature below 20 °C. A scrubber (1 M aqueous sodium hydroxide) was used to prevent release of the HBr gas that was formed. The quenched mixture was stirred at RT for an additional hour, at which time the phases were separated and the aqueous layer was extracted with EtOAc (2.0 L); the combined organic layers (dichloromethane and EtOAc) were washed with saturated aqueous sodium bicarbonate solution (2 x 1 .2 L; lower phase was the organic layer), then with brine (1 L, lower phase was the aqueous layer), dried over magnesium sulfate and concentrated in vacuo. The residue was suspended in dichloromethane (320 ml_) and slurried overnight, and the solid was collected by filtration. The solid was dissolved in aqueous sodium hydroxide solution (2.0 M, 500 mL) and extracted with dichloromethane (500 mL). The dichloromethane layer was then extracted with aqueous sodium hydroxide solution (250 mL), and the combined aqueous layers were acidified to pH 2 with aqueous HCI (1 .0 M, 790 mL). The precipitated phenol was filtered and dried under vacuum at 40 °C for 18 hours to provide C3 as a solid. Yield: 125.5 g, 0.5757 mol, 79percent. 1H NMR (400 MHz, CD3OD) delta 6.95 (dd, J=8.8, 2.9 Hz, 1 H), 7.24 (d, J=2.9 Hz, 1 H), 7.57 (d, J=8.8 Hz, 1 H).
31% With boron tribromide; In dichloromethane;Reflux; To a solution of 1-bromo-4-methoxy-2-nitrobenzene (20 g, 82 mmol) in DCM (800 mL) was added dropwise BBr3 (19 mL, 207 mmol) in DCM (120 mL). The resulting mixture was heated to reflux overnight. The mixture was cooled in ice-water and was diluted by addition of water. Then the mixture was washed with saturated NaHCO3 and brine. The organic phase was dried over Na2SO4, concentrated under reduced pressure to give a residue, which was purified by column chromatography on silica gel to provide 4-bromo-3-nitrophenol (6 g, 31percent) as a solid: ?H NMR (CDC13): 3 7.57 (d, J = 8.8 Hz, 1H), 7.35 (d, J= 2.6 Hz, 1H), 6.94 (dd, J= 2.9, 8.6 Hz, 1H), 5.90 (br., 1H).
With boron tribromide; In dichloromethane; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; 4-Bromo-3-nitrophenol. To a stirred solution of 1-bromo-4-methoxy-2-nitrobenzene (2.32 g, 10 mmol) in 75 mL of dichloromethane at 0° C. was added BBr3 solution (1 M in DCM, 12 mL, 12 mmol) dropwise. The solution was allowed to warm to room temperature and stirred for 16 h. GC/MS showed starting material still left so another 12 mL of BBr3 solution was added and the reaction mixture refluxed for 4 h. The reaction mixture was cooled in ice and quenched with water. After washing successively with saturated NaHCO3(aq) and brine, the organic layer was dried over MgSO4, filtered and evaporated. The resulting yellow solid was flash chromatographed (25percent EtOAc/hexane) to give 1.5 g of product in (69percent) yield as a pale yellow solid: MS (EI) m/z 218 (M+).

  • 2
  • [ 5344-78-5 ]
  • [ 1826-67-1 ]
  • [ 81224-16-0 ]
YieldReaction ConditionsOperation in experiment
70.1% In tetrahydrofuran; at -40℃; for 1.5h; To a solution of 1-bromo-4-methoxy-2-nitrobenzene (33, 10.0 g, 43.1 mmol) in THF (100 mL)were added vinylmagnesium bromide (110 mL) dropwise at -40 C. The reaction mixture was sealedand stirred at -40 C for 1.5 hour. After warmed up to room temperature, the resulting solution wasquenched with sat. NH4Cl (120 mL) and extracted with ethyl acetate (2 × 150 mL). The combinedorganic layers were washed with brine (50 mL) and H2O (50 mL), dried over anhydrous Na2SO4,filtered and concentrated under reduced pressure. The residue was purified by silica gel column(petroleum ether/ethyl acetate = 2:1, v/v) to give 34 as a yellow solid (6.8 g, yield = 70.1%). LC-MS (ESI): m/z [M/M + 1]+ = 226.04/228.04.
  • 3
  • [ 5344-78-5 ]
  • [ 6933-49-9 ]
  • 4
  • [ 5344-78-5 ]
  • [ 98-80-6 ]
  • [ 6933-49-9 ]
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