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[ CAS No. 5228-61-5 ] {[proInfo.proName]}

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Chemical Structure| 5228-61-5
Chemical Structure| 5228-61-5
Structure of 5228-61-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5228-61-5 ]

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Product Details of [ 5228-61-5 ]

CAS No. :5228-61-5 MDL No. :MFCD09056836
Formula : C6H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RMIFLIVHJLREFJ-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :5314766
Synonyms :

Calculated chemistry of [ 5228-61-5 ]      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 : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
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 : 1.2

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 : 2.19

Safety of [ 5228-61-5 ]

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 [ 5228-61-5 ]

* 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 [ 5228-61-5 ]

[ 5228-61-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 621-38-5 ]
  • [ 5228-61-5 ]
  • [ 40787-96-0 ]
  • 2
  • [ 7664-93-9 ]
  • [ 621-38-5 ]
  • [ 64-19-7 ]
  • potassium nitrate [ No CAS ]
  • [ 5228-61-5 ]
  • [ 40787-96-0 ]
  • 3
  • [ 5228-61-5 ]
  • [ 557-21-1 ]
  • [ 99512-10-4 ]
YieldReaction ConditionsOperation in experiment
63% Step 1: 3-Amino-4-nitrobenzonitrile (274) [0431] A suspension of bromoarene 2 (801mg; 3.7 MMOL) and zinc cyanide (570mg; 4. 85MMOL ; 1. 3eq. ) in degassed DIMETHYLFORMAMIDE (15 mL) was stirred at room temperature under nitrogen in the dark for 45 min and then treated with tetrakis (TRIPHENYLPHOSPHINE) PALLADIUM (O) (310mg, 1. 6MMOL). The mixture was stirred at 90C for 18h; filtered through a celite pad, concentrated under reduced pressure and purified by flash chromatography on silica gel, eluent EtOAc-hexane (1 : 1) to afford the title compound 274 (380 mg, 63% YIELD). H NMR: (400.2 MHz, CDCI3) 8 (ppm): 8.22 (d, J=8.6 Hz; 1H); 7.19 (d, J=1.8 Hz; 1H) ; 6.95 (dd, J=1.8, 8.6 Hz; 1H) ; 6.27 (bs; 2H). MS: CALC : 163.1 ; found: 164.1 (M+H)
  • 4
  • dimethylaminoboronic acid [ No CAS ]
  • [ 5228-61-5 ]
  • [ 16293-12-2 ]
  • 5
  • [ 32315-10-9 ]
  • [ 5228-61-5 ]
  • [ 6000-50-6 ]
  • C14H11BrN4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% To a solution of SM-1 (1.08 g, 5.0 mmol), TEA (3.03 g, 30.0 mmol) in DCM (20 mL) was added triphosgene (1.49 g, 5.0 mmol) under ice bath. The solution was warmed to room temperature and stirred for 1 h. TEA (2.02 g, 20.0 mmol) and SM-0 (965 mg, 5.0 mmol) was then added. The resulting solution was heated at 50 °C for 1 h. After cooling to room temperature, the solution was diluted with DCM. The resultant was washed with brine, dried over anhydrous Na2S04 and concentrated in vacuo. The residue was purified by column chromatography on silica gel (DCM : MeOH = 100 : 1~ 30 : 1) to give 130-1 (900 mg, 50 percent) as a yellow solid.
  • 6
  • [ 5228-61-5 ]
  • [ 376584-63-3 ]
  • 2-nitro-5-(1H-pyrazol-5-yl)aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In water; N,N-dimethyl-formamide; at 130℃; for 1h;Inert atmosphere; Microwave irradiation; To a stirred solution of 5-bromo-2-nitroaniline (CAS Number 5228-61-5; 0.700 g, 3.23 mmol) and <strong>[376584-63-3]1H-pyrazol-5-ylboronic acid</strong> (CAS Number 376584-63-3; 0.720 g, 6.45 mmol) in DMF:water (2:1; 9 ml) was added Na2CO3 (1.03 g, 9.68 mmol) at rt. The reaction mixture was degassed withnitrogen for 20 mm and PdC12(dppf) (0.166 g, 0.23 mmol) was added. The mixture was heated at130°C for lh under microwave irradiation. The reaction mixture was cooled to rt, poured into water(40 ml) and was extracted with EtOAc (2 x 40 ml). Combined organic extracts were dried overanhydrous Na2SO4, filtered and concentrated under reduced pressure. The resulting residue waspurified by flash column chromatography (60percent EtOAc in hexane) to give 2-nitro-5-(1H-pyrazol-5-yl)aniline (0.69 g, Quantitative). LCMS: Method C, 1.568 mi MS: ES+ 205.38.
  • 7
  • [ 5228-61-5 ]
  • [ 51376-06-8 ]
  • 8
  • [ 5228-61-5 ]
  • [ 74-88-4 ]
  • [ 302800-13-1 ]
YieldReaction ConditionsOperation in experiment
81% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; Dissolve raw material 2 (i.e. 5-bromo-2-nitroaniline) (4.34g, 20mmol) in 50mLTo N,N-dimethylformamide, potassium carbonate (5.53g, 40mmol) was added in sequence,Methyl iodide (2.84g, 20mmol), react at room temperature for 12 hours,Intermediate 3(3.74g, 81% yield).
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