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[ CAS No. 54879-20-8 ] {[proInfo.proName]}

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Chemical Structure| 54879-20-8
Chemical Structure| 54879-20-8
Structure of 54879-20-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54879-20-8 ]

CAS No. :54879-20-8 MDL No. :MFCD06411367
Formula : C7H8BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :VJNUZLYTGSGDHR-UHFFFAOYSA-N
M.W : 186.05 Pubchem ID :603781
Synonyms :

Calculated chemistry of [ 54879-20-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.51
TPSA : 26.02 ?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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.216 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.61 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0981 mg/ml ; 0.000527 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 54879-20-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 54879-20-8 ]

* 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 [ 54879-20-8 ]

[ 54879-20-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 54879-20-8 ]
  • [ 59907-13-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; hexafluorophosphoric acid; sodium nitrite; In water; at -10 - -5℃; for 0.5h; 2-Bromo-1 -fluoro-3-methylbenzene; A 200 mL round bottom flask, equipped with a magnetic stirring bar, was charged with 2-bromo-3-methylaniline (12.2 g, 65.58 mmol), 113 mL of water, and 17.5 mL of cone. HCI. The mixture was briefly heated to dissolve the solids, then cooled to -10 0C. To the resulting suspension a solution of NaNO2 (5.06 g, 73.38 mmol) in 13 mL of water was added dropwise at -5 to -10 0C. Then 16.8 mL of 60% HPF6 in water (122.23 mmol) was added, and the resulting suspension was stirred for 30 min. The precipitate was collected by vacuum filtration, washed with ice-cold water (2x30 mL), then with an ice-cold MeOH/ether (16mL/64mL) mixture and dried under vacuum at room temperature for 20 h to give 20.46 g (91%) of diazonium salt. The dry salt was thermally decomposed in 5 g batches in a small (25 mL) vacuum distillation apparatus under vacuum (2 mm Hg), at 165-175 0C, with receiving flask cooled with a dry ice/acetone mixture. The collected fractions were combined to give 7.85 g of 2-bromo-1 -fluoro-3-methylbenzene as a colorless oil. 1H NMR (300 MHz, CDCI3): delta 7.16 (1H), 6.92-7.04 (2H), 2.43 (3H).
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