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[ CAS No. 53857-58-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 53857-58-2
Chemical Structure| 53857-58-2
Structure of 53857-58-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53857-58-2 ]

CAS No. :53857-58-2 MDL No. :MFCD07371564
Formula : C7H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 197.03 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 53857-58-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.79
TPSA : 28.68 ?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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.143 mg/ml ; 0.000726 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.656 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0337 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 53857-58-2 ]

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

Application In Synthesis of [ 53857-58-2 ]

* 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 [ 53857-58-2 ]

[ 53857-58-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 53848-17-2 ]
  • [ 53857-58-2 ]
YieldReaction ConditionsOperation in experiment
2.61 g In water (41 ml) suspension of <strong>[53848-17-2]2-bromo-6-methylaniline</strong> (4.17 g) was added concentrated hydrochloric acid (11.3mol/L, 5.95 mL). The reaction suspension, after dropping an aqueous solution of sodium nitrite (3.09 g, water 18 mL) at -3 C , this mixture was stirred for 30 minutes at -3 C. Under ice-cooling, after addition tetrafluoroborate sodium periodate solution (7.38 g, water 18 mL) stirred at room temperature for 3 hours. The precipitated solid was collected by filtration, to give compound Q4 (4.55 g) by drying. To chloroform suspension (45 mL) of potassium acetate compound Q4 (4.55 g) (3.91 g), and 18-crown-6 (0.42 g) was added, and this mixture was stirred at room temperature for 1 day. After completion of the reaction, ethyl acetate - it was separated by extraction with water, and the organic layer is dried over sodium sulfate, and then evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography (elution solvent; hexane: ethyl acetate = 3:1) was obtained compound Q5 (2.61 g) by purifying.
  • 2
  • [ 53857-58-2 ]
  • [ 915411-01-7 ]
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