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[ CAS No. 36282-26-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 36282-26-5
Chemical Structure| 36282-26-5
Structure of 36282-26-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36282-26-5 ]

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Product Citations

Product Details of [ 36282-26-5 ]

CAS No. :36282-26-5 MDL No. :MFCD00672924
Formula : C7H3BrFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :MNNDREXLRLDWEY-UHFFFAOYSA-N
M.W : 200.01 Pubchem ID :118939
Synonyms :

Calculated chemistry of [ 36282-26-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.81
TPSA : 23.79 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.176 mg/ml ; 0.000881 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.535 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0481 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 36282-26-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 36282-26-5 ]

* 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 [ 36282-26-5 ]

[ 36282-26-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 36282-26-5 ]
  • [ 53312-82-6 ]
YieldReaction ConditionsOperation in experiment
49% To a 40 mL reaction vial with a stir bar are added 2-bromo-4-fluorobenzonitrile (6.00 g, 30.0 mmol) and 3,4,5-trimethoxybenzylamine (5.4 mL, 32 mmol). The reaction is sealed and stirred at 140 C. for 1 hour. The reaction is cooled to room temperature, and CH2Cl2 (15 mL) and trifluoroacetic acid (15 mL) are added. The vial is sealed and the mixture is allowed to stir at room temperature for 24 hours. The reaction is concentrated, diluted with EtOAc (100 mL), washed with saturated aqueous NaHCO3 (2*100 mL), and dried over Na2SO4. The compound is purified by gradient flash chromatography, eluding with 0% to 40% EtOAc in hexanes to yield 4-amino-2-bromobenzonitrile as a tan solid (2.88 g, 49% yield) (LC/MS m/z=197 [M+H]+).
  • 2
  • [ 56008-20-9 ]
  • [ 36282-26-5 ]
  • [ 908111-21-7 ]
YieldReaction ConditionsOperation in experiment
84% With sodium hydride; In N,N-dimethyl-formamide; at 55℃; for 1h; The title compound of Example 1 (9.8 g, 55.3 itimol) and 2- bromo-4-fluorobenzonitrile (13.27 g, 66.4 mmol) were dissolved in anhydrous dimethylformamide (DMF, 300 mL) . To this was added sodium hydride (95%, 2.79 g, 111 mmol) and the reaction was stirred at 55 0C for 1 hour. The reaction mixture was cooled to room temperature and water was added. A tan solid precipitated which was filtered, washed with water and ether and then dried in vacuo (16.5 g, 84%). LCMS m/z: (M+H) = 358.1
84% With sodium hydride; In N,N-dimethyl-formamide; at 55℃; for 1h; Example 2; 2-Bromo-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-indol-1-yl)-benzonitrile; The title compound of Example 1 (9.8 g, 55.3 mmol) and 2-bromo-4-fluorobenzonitrile (13.27 g, 66.4 mmol) were dissolved in anhydrous dimethylformamide (DMF, 300 mL). To this was added sodium hydride (NaH, 95%, 2.79 g, 111 mmol) and the reaction was stirred at 55 C. for 1 hour. The reaction mixture was cooled to room temperature and water was added. A tan solid precipitated which was filtered, washed with water and ether and then dried in vacuo (16.5 g, 84%). MS m/z: (M+H)=358.1.
With sodium hydride; In N,N-dimethyl-formamide; at 55℃; for 1h; 10235] Thetitle compound of Example 1 (9.8g, 55.3 mmol) and 2-bromo-4-fluorobenzonitrile (13.27 g, 66.4 mmol) are dissolved in anhydrous dimethylformamide (DMF, 300 mL). To this is added sodium hydride (95%, 2.79 g, 111 mmol) and the reaction is stirred at 550 C. for 1 hour. The reaction mixture is cooled to room temperature and water is added. A tan solid precipitated which is filtered, washed with water and ether and then dried in vacuo.
  • 3
  • [ 36282-26-5 ]
  • [ 67104-97-6 ]
  • [ 936364-14-6 ]
YieldReaction ConditionsOperation in experiment
48% With potassium carbonate;tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 9h; A high pressure reaction vessel containing 2-bromo-4-fluorobenzonitrile (0.250 g, 1.25 mmol), 2-(methyl)-1,2,5-thiadiazolidine 1,1-dioxide (0.204 g, 1.5 mmol), K2CO3 (0.242 g, 1.4 mmol) and xantphos (0.058 g, 0.1 mmol) in dioxane (6 mL) was degassed with argon for 15 min. Pd2dba3 (0.034 g, 0.08 mmol) was introduced and the reaction mixture was heated at 100 C. for 9 h. The mixture was cooled, diluted with dioxane, and then filtered through Celite. The resulting mixture was concentrated in vacuo and the residue was purified with a Biotage column chromatography system on silica gel with hexanes:ethyl acetate (7:3) gradient as the eluent to afford the title compound as a white solid (0.152 g, 48%): 1H NMR (400 MHz, CDCl3) delta 7.69 (2 H, dd, J=8.6, 5.8 Hz), 7.52 (2 H, dd, J=9.5, 2.4 Hz), 7.09 (2 H, ddd, J=8.7, 7.4, 2.4 Hz), 4.06 (3 H, t, J=6.4 Hz), 3.56 (3 H, t, J=6.6 Hz), 2.90 (3 H, s); LCMS (+ESI, M+H+) m/z 256.
  • 4
  • [ 36282-26-5 ]
  • [ 22532-60-1 ]
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