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[ CAS No. 882500-21-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 882500-21-2
Chemical Structure| 882500-21-2
Chemical Structure| 882500-21-2
Structure of 882500-21-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 882500-21-2 ]

CAS No. :882500-21-2 MDL No. :MFCD11848010
Formula : C6H4BrF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :DNDAEASRGBLZCN-UHFFFAOYSA-N
M.W : 241.01 Pubchem ID :45789790
Synonyms :

Calculated chemistry of [ 882500-21-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.34
TPSA : 38.91 Ų

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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.256 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.651 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0935 mg/ml ; 0.000388 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 882500-21-2 ]

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

Application In Synthesis of [ 882500-21-2 ]

* 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.

  • Upstream synthesis route of [ 882500-21-2 ]
  • Downstream synthetic route of [ 882500-21-2 ]

[ 882500-21-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 34486-24-3 ]
  • [ 882500-21-2 ]
YieldReaction ConditionsOperation in experiment
73.1% With N-Bromosuccinimide In methanol at 0 - 20℃; Inert atmosphere To a mixture of 6-(trifluoromethyl)pyridin-2-amine (600 mg, 3.7mmol) in MeOH (10 mL) was added NBS (659 mg, 3.7mmol) in portions at 0oC. The reaction mixture was stirred at r.t. overnight. The reaction mixture was concentrated under reduced pressure and the residue was purified by chromatography (eluted with PE:EA = 4:1) to afford the title compound (650 mg, 73.1percent yield) as a white solid. Retention time (LC-MS): 1.33 min. MH+ 241.
44% With N-Bromosuccinimide In chloroform for 2 h; Darkness To a solution of 6-trifluoromethyl-pyridin-2-ylamine (10.0 g, 62.1 mmol, 1 eq) in CHCI3 (200 mL) was added NBS (12.0 g, 67.4 mmol, 1.08 eq). The solution was stirred in the dark for 2 h, at which time it was added to DCM (200 mL) and 1 N NaOH (200 mL). Upon mixing, the layers were separated and the organic layer was dried and concentrated. The residue was purified by silica gel column (EA/PE = 1/1, v/v) to give 5-bromo-6- trifluoromethyl-pyridin-2-ylamine (6.5 g, 44percent) as an orange solid.
40.3% at 0 - 20℃; for 3 h; The 6 - (trifluoromethyl) pyridin -2 amine (972 mg, 6 . 0mmol) dissolved in chloroform (10 ml) in, cooling to 0 °C, adding N-bromo succinimide (1.28g, 7 . 2mmol), stir at room temperature 3 hours, concentrated, crude product by silica gel column chromatography (petroleum ether: ethyl acetate = 2:1) purification, to obtain solid title compound (0.58g, yield 40.3percent).
Reference: [1] Patent: WO2016/44792, 2016, A1, . Location in patent: Page/Page column 173
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 527 - 531
[3] Patent: WO2017/1926, 2017, A2, . Location in patent: Paragraph 00139
[4] Patent: CN105541792, 2016, A, . Location in patent: Paragraph 0242; 0243; 0244
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