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[ CAS No. 34486-24-3 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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3d Animation Molecule Structure of 34486-24-3
Chemical Structure| 34486-24-3
Chemical Structure| 34486-24-3
Structure of 34486-24-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34486-24-3 ]

CAS No. :34486-24-3 MDL No. :MFCD03093868
Formula : C6H5F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :NFYYDQMFURPHCC-UHFFFAOYSA-N
M.W : 162.11 Pubchem ID :821024
Synonyms :

Calculated chemistry of [ 34486-24-3 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 33.64
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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.36 mg/ml ; 0.00837 mol/l
Class : Soluble
Log S (Ali) : -1.84
Solubility : 2.33 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.465 mg/ml ; 0.00287 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 34486-24-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P280-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H300-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 34486-24-3 ]

* 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 [ 34486-24-3 ]
  • Downstream synthetic route of [ 34486-24-3 ]

[ 34486-24-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 39890-95-4 ]
  • [ 34486-24-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 1, p. 96 - 101
[2] Patent: US5464781, 1995, A,
  • 2
  • [ 34486-24-3 ]
  • [ 39890-95-4 ]
YieldReaction ConditionsOperation in experiment
186.3 g
Stage #1: With hydrogenchloride In water at 70℃; for 1 h;
Stage #2: at -2 - 2℃;
Stage #3: With hydrogenchloride; copper(l) chloride In water at 65℃; for 2 h;
(1), 2000 g of reaction flask A was charged with 700 g of concentrated hydrochloric acid at a concentration of 36percent by weight and 162.1 g2-amino-6-trifluoromethylpyridine was heated to 70 ° C, stirred for 1 hour, after the completion of the reaction to -2 to 2 ° C, 177.5 g of a sodium nitrite solution having a concentration of 40percentDropping the diazonium salt solution;(2), 500 ml of a hydrochloric acid solution having a concentration of 18percent by weight and 129.4 g of cuprous chloride were added to another reaction flask B, and the mixture was heated to 65C. The resulting diazonium salt solution was added dropwise, Reaction for 2 hours,After the completion of the reaction, the pH of the reaction solution was adjusted to 10 with a sodium hydroxide solution having a concentration of 46percent by weight. Then, 550 g of ethyl acetate was added thereto, followed by stirring. The organic layer was extracted and extracted twice,The organic layer was combined and the organic layer was distilled off to remove ethyl acetate to give a pale yellow liquid. The pale yellow liquid was cooled to room temperature to give 186.3 g of solid 2-chloro-6-trifluoromethylpyridine.
Reference: [1] Patent: CN106866512, 2017, A, . Location in patent: Paragraph 0014
  • 3
  • [ 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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