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[ CAS No. 875-51-4 ] {[proInfo.proName]}

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Chemical Structure| 875-51-4
Chemical Structure| 875-51-4
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Quality Control of [ 875-51-4 ]

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Product Details of [ 875-51-4 ]

CAS No. :875-51-4 MDL No. :MFCD00041312
Formula : C6H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZCWBZRBJSPWUPG-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :70132
Synonyms :

Calculated chemistry of [ 875-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 71.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.413 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.202 mg/ml ; 0.00093 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.14 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 875-51-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 875-51-4 ]

* 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 [ 875-51-4 ]

[ 875-51-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 875-51-4 ]
  • [ 51376-06-8 ]
  • 2
  • [ 875-51-4 ]
  • [ 20358-03-6 ]
  • 3
  • [ 875-51-4 ]
  • [ 181765-85-5 ]
  • [ 755026-37-0 ]
YieldReaction ConditionsOperation in experiment
89% With potassium carbonate;copper; In chlorobenzene; for 48h;Heating / reflux; A mixture of <strong>[181765-85-5]methyl 4-chloro-2-iodobenzoate</strong> (5.93g, 20 mmol), 4-bromo-2-nitroaniline (4.34g, 20 mmol), copper (1.26g, 20 mmol), and K2CO3 (2.76g, 20 mmol) in chlorobenzene (300 mL) was heated to reflux for 2 days, cooled to room temperature, diluted with ethyl acetate, and filtered through diatomaceous earth (CELITE#). The solution was washed with water and brine, dried (MGS04), filtered, and concentrated under vacuum. The residue was purified by flash column chromatography on silica gel with 9: 1 hexanes/ethyl acetate to provide 6.86g (89 %) of the desired product. MS (DCI) m/e 386 (M+H) +, 403 (M+NH4) + ; 1H NMR (300 MHz, DMSO- D6) 8 10.83 (s, 1H), 8.28 (d, J = 2.4 Hz, 1H), 7.97 (d, J = 8.5 Hz, 1H), 7.82 (dd, J = 9.1, 2.4 Hz, 1H), 7.63 (d, J = 9. 1 HZ, 1H), 7.52 (d, J = 2. 1 HZ, 1H), 7.17 (dd, J = 8. 5, 2 Hz, 1H), 3.87 (s, 3H).
  • 4
  • [ 875-51-4 ]
  • [ 707-07-3 ]
  • [ 1741-50-0 ]
  • [ 716-79-0 ]
YieldReaction ConditionsOperation in experiment
80% With indium; acetic acid; In ethyl acetate; for 1.5h;Reflux; Inert atmosphere; General procedure: 2-Nitroaniline derivative (1 mmol) was added to a mixture of indium powder (574 mg, 5.0 mmol for 2-nitroaniline, 918 mg 8.0 mmol for 1,2-dinitroarene), and acetic acid (0.572 mL, 10 mmol) in ethyl acetate (2 mL), followed by the addition of trimethyl orthoester (2.0 mmol) in ethyl acetate (3 mL for 2-nitroaniline; 8 mL for 1,2-dinitroarene). The reaction mixture was stirred at reflux under a nitrogen atmosphere. After the reaction was completed, the reaction mixture was diluted with ethyl acetate (30 mL), filtered through Celite, poured into 10% NaHCO3 (30 mL), and then extracted with ethyl acetate (30 mL×3). The combined organic extracts were dried over MgSO4, filtered, and concentrated. The residue was eluted with ethyl acetate/hexane (v/v=10/90) for 2-phenylbenzimidazole derivatives or methanol/dichloromethane (v/v=1/99) for 2-methylbenzimidazole derivatives through a silica gel column to give the corresponding benzimidazoles. The structures of the benzimidazoles were characterized by 1H NMR, 13C NMR, FTIR, and GC-MS, and were mostly known compounds. HRMS data were reported in addition for unknown compounds.
  • 5
  • [ 875-51-4 ]
  • [ 337915-79-4 ]
  • 6
  • [ 875-51-4 ]
  • [ 100-51-6 ]
  • [ 1741-50-0 ]
YieldReaction ConditionsOperation in experiment
81% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In toluene; at 160℃; for 24.0h;Schlenk technique; Inert atmosphere; Sealed tube; General procedure: GeneralProcedure for the preparation of 2-Phenyl-1H-benzoimidazole (3aa): A 25mL over-dried Schlenk tube was charged with 2-nitroaniline (41.4 mg, 0.3 mmol),benzyl alcohol (97.2 mg, 0.90 mmol) and Pd(dppf)Cl2 (12.2 mg, 0.015mmol). The tube was purged with nitrogen three times. Toluene (1 mL) was addedto the sealed reaction vessel by syringe. The reaction mixture was stirred in apreheated oil bath at 160 oC for 24 h. After cooling to roomtemperature, the reaction mixture was then concentrated in vacuo, and theresidue was purified by column chromatography (silica gel, petroleumether/ ethyl acetate = 4:1) to give 3aa as a pale yellow solid (56.5 mg, 97%).
73% With sodium sulfide hydrate; iron(III) chloride hexahydrate; at 140℃; for 24.0h;Inert atmosphere; General procedure: A 20-mL test-tube equipped with a magnetic stirring bar was charged with o-nitroaniline 1 (2.5 mmol, 1 equiv), alcohol 2 or 5 (3 mmol, 1.2equiv), Na2S·nH2O (≥60%, 130 mg, 1 mmol, 40 mol%) and FeCl3·6H2O(7 mg, 0.025 mmol, 1 mol%). The resulting mixture was stirred for 24h under an argon atmosphere at the indicated temperature (see Schemes 2 and 3 and Table 2). After cooling to r.t., the mixture was purified in different ways. (i) For NH benzimidazole products, the mixture was washed with CH2Cl2 (3 × 2 mL) then dissolved in MeOH.The MeOH solution was filtered through a short pad of silica gel. The filtrate was concentrated in vacuo to afford the NH benzimidazole product. Further purification by column or recrystallization was carried out if necessary. (ii) For N-methyl-2-phenylbenzimidazole 3ha and quinoxalines 5, the crude mixture was dissolved in a minimum volume of CH2Cl2 and purified by column chromatography (silica gel or alumina, heptane-EtOAc, EtOAc, EtOAc-MeOH, hexane-Et2O). We noted that some 13C NMR signals of NH-benzimidazoles are missing or difficult to observe.
73% With 1,1'-bis-(diphenylphosphino)ferrocene; In toluene; at 150℃; for 24.0h;Inert atmosphere; Sealed tube; General procedure: The preparation of 2-phenyl-1H-benzoimidazole (3a): A 15 mL capped tube was charged with 2-nitroaniline (0.36 mmol), benzyl alcohol (0.094 mL, 0.90 mmol) and dppf (0.018 mmol). The tube was flushed with argon for 10 min. Then the degassed toluene (3 mL) was added. The tube was flushed with argon, capped, and heated at 150 C for 24 h. After cooling to room temperature, the reaction mixture was then concentrated in vacuo, and the residue was purified by column chromatography (silica gel, petroleum ether/ethyl acetate = 4:1) to afford the pure 3a as a white solid. The product was identified by NMR and MS and the data are identical to the reported values.
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  • [ 875-51-4 ]
  • [ 16429-44-0 ]
  • 8
  • [ 1049730-42-8 ]
  • [ 875-51-4 ]
  • 2-nitro-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
941 mg With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; triphenylphosphine; In propan-1-ol; for 2h;Reflux; To a stirred solution of 4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1 -(2,2,2-trifluoroethyl)- 1H-pyrazole (1.76 g, 6.06 mmol) in 1-propanol (42 ml) was added potassium carbonatesolution (7.0 ml, 2.0 M, 14 mmol), 4-bromo-2-nitroaniline (1.01 g, 4.66 mmol), triphenylphosphine (61.1 mg, 233 pmol) and PdCI2(PPh3)2 (164 mg, 233 pmol). The mixture was heated to reflux for 2 h. Water was added and the mixture was extracted with ethyl acetate. The organic phase was dried (sodium sulfate), filtered and the solvent was removed in vacuum. Aminophase-silicagel chromatography gave 941 mg of the title compound.LC-MS (Method 2): R = 1.00 mm; MS (ESIpos): m/z = 287 [M+H]1H..NMR (400 MHz, DMSO-d6) [ppm]: 1.066 (0.59), 1.172 (0.65), 1.987 (1.19), 2.518 (2.95),2.523 (2.06), 5.090 (3.14), 5.113 (9.09), 5.136 (8.48), 5.159 (2.55), 7.045 (9.54), 7.067 (9.88),7.471 (12.23), 7.671 (5.50), 7.676 (5.37), 7.693 (4.69), 7.698 (5.06), 8.004 (15.43), 8.006(16.00), 8.132 (10.24), 8.137 (10.07), 8.253 (13.82).
  • 9
  • [ 881674-56-2 ]
  • [ 875-51-4 ]
  • 1-(4-bromo-2-nitrophenyl)-5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With potassium phosphate; copper; In dimethyl sulfoxide; at 90℃; for 16h; General procedure: A mixture of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> 1 (5.28 mmol), different o-fluoritro benzene 2 (6.33mmol), copper powder and K3PO4 (15.84 mmol) in anhydrous dimethyl sulfoxide (50ml) was heated to 90. After 16h, the reaction mixture was cooled to room temperature and filtered, the filtrate was poured into water and extracted with ethyl acetate. The combined organic extracts were washed with water, dried over anhydrous Na2SO4, filtered and evaporated in vacuo. The crude product was purified on the silica gel to afford 3a-d as yellow solids.
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  • [ 14547-73-0 ]
  • [ 875-51-4 ]
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