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[ CAS No. 33034-67-2 ] {[proInfo.proName]}

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Chemical Structure| 33034-67-2
Chemical Structure| 33034-67-2
Structure of 33034-67-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33034-67-2 ]

CAS No. :33034-67-2 MDL No. :MFCD00115111
Formula : C5H2ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FZRBTBCCMVNZBD-UHFFFAOYSA-N
M.W : 182.53 Pubchem ID :2773912
Synonyms :

Calculated chemistry of [ 33034-67-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.04
TPSA : 25.78 Ų

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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.438 mg/ml ; 0.0024 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.02 mg/ml ; 0.00561 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.128 mg/ml ; 0.0007 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 33034-67-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 33034-67-2 ]

* 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 [ 33034-67-2 ]
  • Downstream synthetic route of [ 33034-67-2 ]

[ 33034-67-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 104048-92-2 ]
  • [ 33034-67-2 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
  • 2
  • [ 110-85-0 ]
  • [ 33034-67-2 ]
  • [ 179756-91-3 ]
YieldReaction ConditionsOperation in experiment
56% With triethylamine In DMF (N,N-dimethyl-formamide) at 100℃; 2-Piperazin-1-yl-4-(trifluoromethyl)pyrimidine
A solution of 2-chloro-4-(trifluoromethyl)pyrimidine (2.0 g, 11 mmol), piperazine (2.8 g, 33 mmol) and triethylamine (3.0 mL, 22 mmol) in DMF (10 mL) was stirred at 100° C. in a sealed tube overnight.
After removal of most of the solvent, the residue was purified by column chromatography on silica gel (EtOAc to EtOAc/MeOH/NEt3 9/1/0.5) to give 1.48 g (56percent) of desired product. MS calculated for C9H11F3N4: (M+H) 233; found 233.1.
Reference: [1] Patent: US2006/4018, 2006, A1, . Location in patent: Page/Page column 37
  • 3
  • [ 110-85-0 ]
  • [ 33034-67-2 ]
  • [ 179756-91-3 ]
YieldReaction ConditionsOperation in experiment
39% at 25℃; for 0.0833333 h; A solution of 2-chloro-4- (trifluoromethyl) pyrimidine ("Compound G, "400 mg, 2.19 mmol) and piperazine (189 mg, 2.19 mmol) in dimethylsulfoxide [("DMSO,"4 ML)] was placed on a shaker at room temperature, about [25°C,] for 5 minutes to provide a mixture of the free-base form of Compound H and Compound I. The resulting mixture of Compound H and 5 Compound I was concentrated and separated using flash chromatography as described in Example 1 to provide 200 mg (39percent yield) of Compound H. A solution of Compound H (200 mg, 0.87 mmol), Compound F (138 mg, 0.95 mmol), HOBt (128 mg, 0.95 mmol) and EDC (182 mg, 0.95 mmol) in 3 [ML DMF] was stirred at room temperature for 4 hours. After this period, DMF was removed under reduced pressure and the resulting residue was dissolved in ethyl acetate and extracted with brine. The organic layer was dried using [NA2SO4 AND] purified using flash chromatography as described in Example 1 to provide 40 mg of Compound BGS (IIa) as a white solid (5percent overall yield based on Compound G). The structure of Compound BGS [(IIA)] was confirmed [BY LH] NMR and mass spectral (MS) analysis. Compound BGS (IIa) [:APOS;H] NMR [(CDC13)] [No. ] 8.56 (d, J = 4.8 Hz, 1H), 7.62- 7.58 (m, 2H), 7.50-7. 39 (m, 3H), 6.80 (d, J = 4.8 Hz, 1H), 4.05-4. 01 (m, 2H), 3.99-3. 95 (m, 4H), 3.84-3. [80] (m, 2H); MS [(EL)] : m/z 361 [(M+NA+).]
Reference: [1] Patent: WO2004/29044, 2004, A1, . Location in patent: Page 241-242
  • 4
  • [ 5382-16-1 ]
  • [ 33034-67-2 ]
  • [ 401930-07-2 ]
YieldReaction ConditionsOperation in experiment
3.89 g With triethylamine In isopropyl alcohol for 5 h; Reflux Piperidin-4--ol (1.65 g, 16.3 mmol), 2—chioro-4-(trifluoromethyl)pyrimidine (2.98 g,16.3 mmoi), and triethylamine (4.5 mL, 32.7 mmol) were refluxed in isopropanol (60 mU) for 5h. The reaction was cooled to room temperature and diluted with hexanes causing a white precipitate to fOrm. The solids were removed by filtration, and the filtrate was passed through a plug of silica, washing with 1: 1 EtOAc/hexanes and then EtOAc, The combined filtrate and washings were concentrated to dryness to afford 3,89 g of the title compound. Exact mass calculated for C,0H7F3N,O: 247,09, found: LCMS rn/a = 248.2 [M±H1*.
Reference: [1] British Journal of Pharmacology, 2014, vol. 171, # 24, p. 5774 - 5789
[2] Patent: WO2014/74700, 2014, A1, . Location in patent: Page/Page column 58
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