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[ CAS No. 126069-70-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 126069-70-3
Chemical Structure| 126069-70-3
Chemical Structure| 126069-70-3
Structure of 126069-70-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 126069-70-3 ]

CAS No. :126069-70-3 MDL No. :MFCD09834983
Formula : C7H8F3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :RHYZIHOBSWRZDL-UHFFFAOYSA-N
M.W :191.15 Pubchem ID :14719928
Synonyms :

Calculated chemistry of [ 126069-70-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.87
TPSA : 29.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 0.05
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 10.1 mg/ml ; 0.0531 mol/l
Class : Very soluble
Log S (Ali) : -0.23
Solubility : 113.0 mg/ml ; 0.589 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.26 mg/ml ; 0.00659 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 126069-70-3 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 126069-70-3 ]

* 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 [ 126069-70-3 ]
  • Downstream synthetic route of [ 126069-70-3 ]

[ 126069-70-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 109113-96-4 ]
  • [ 126069-70-3 ]
YieldReaction ConditionsOperation in experiment
95.8% With palladium 10% on activated carbon; hydrogen In methanol for 12 h; 2-(Trifluoromethyl)imidazo[1,2-a]pyrazine 12b (2.40 g, 12.55 mmol) was dissolved in 100 mL of methanol, followed by addition of Pd-C (10percent, 480 mg), and the reactor was purged with hydrogen for three times.
After stirring for 12 hours, the reaction mixture was filtered and the filter cake was washed with methanol.
The filtrate was concentrated under reduced pressure to obtain 2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine 12c (2.30 g, yield 95.8percent) as a yellow oil.
95.8% With palladium on activated charcoal; hydrogen In methanol for 12 h; Step 2
2-(trifluoromethyl)-5,6,7,8-tetrahydro imidazo[1,2-a]pyrazine
2-(Trifluoromethyl)imidazo[1,2-a]pyrazine 12b (2.40 g, 12.55 mmol) was dissolved in 100 mL of methanol, followed by addition of Pd-C (10percent, 480 mg), and the reactor was purged with hydrogen for three times.
After stirring for 12 hours, the reaction mixture was filtered and the filter cake was washed with methanol.
The filtrate was concentrated under reduced pressure to obtain 2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine 12c (2.30 g, yield 95.8percent) as a yellow oil.
94% With hydrogen In methanol at 20℃; for 16 h; 2-(Trifluoromethyl)imidazo[1 ,2-a]pyrazine (1.63 g, 8.71 mmol) was dissolved in methanol (70 ml.) and hydrogenated at RT under 1 atm hydrogen over 10percent palladium on carbon paste (0.464 g, 0.436 mmol) for 16 h. The catalyst was filtered and the filtrate concentrated to an oil that solidified upon standing to a waxy solid 2- (trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1 ,2-a]pyrazine (1.56 g, 8.16 mmol, 94 percent yield). 1H NMR (CDCI3, 400 MHz) d 7.15 (s, 1 H) 4.12 (s, 2H), 4.08 (m, 2H), 3.28 (m, 2H).
1.33 g With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 14 h; To a solution of 2-(trifluoromethyl)imidazo[1,2-a]pyrazine (2.0 g, 10.46 mmol, from Step A) in methanol (100 mL) was added 10percent palladium on carbon (400 mg). The mixture was stirred under atmospheric hydrogen at ambient temperature for 14 h. The mixture was filtered through Celite and washed with methanol (3×). The filtrate was concentrated and purified by flash chromatography (silica gel, 10percent methanol in ethyl acetate, then 15percent methanol in chloroform with 1percent aqueous ammonium hydroxide) to give 1.33 g of the title compound as a solid. 1H NMR (500 MHz, CDCl3) δ 1.93 (bs, 1H), 3.26 (t, 2H, J=5.5 Hz), 3.99 (t, 2H, J=5.5 Hz), 4.10 (s, 1H), 7.16 (s, 1H). ESI-MS 192 (M+1).

Reference: [1] Patent: EP2604610, 2013, A1, . Location in patent: Paragraph 0114; 0116
[2] Patent: US2013/131068, 2013, A1, . Location in patent: Paragraph 0165
[3] Patent: WO2010/125101, 2010, A1, . Location in patent: Page/Page column 51-52
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 9, p. 3687 - 3706
[5] Patent: WO2006/9886, 2006, A1, . Location in patent: Page/Page column 43
[6] Patent: WO2006/23750, 2006, A2, . Location in patent: Page/Page column 51
[7] Patent: WO2004/29051, 2004, A1, . Location in patent: Page 44
[8] Patent: WO2009/158394, 2009, A1, . Location in patent: Page/Page column 83; 86
[9] Patent: US2015/359793, 2015, A1, . Location in patent: Paragraph 0188
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