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[ CAS No. 107867-51-6 ] {[proInfo.proName]}

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Chemical Structure| 107867-51-6
Chemical Structure| 107867-51-6
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Quality Control of [ 107867-51-6 ]

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Product Details of [ 107867-51-6 ]

CAS No. :107867-51-6 MDL No. :MFCD10696252
Formula : C6H6F3N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RNSZENVDZWTPPG-UHFFFAOYSA-N
M.W : 177.13 Pubchem ID :10214425
Synonyms :

Calculated chemistry of [ 107867-51-6 ]      Expand+

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 : 2.0
Molar Refractivity : 38.05
TPSA : 64.93 ?2

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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 3.62 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.95 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.14 mg/ml ; 0.00644 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 107867-51-6 ]

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

Application In Synthesis of [ 107867-51-6 ]

* 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 [ 107867-51-6 ]

[ 107867-51-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 530-62-1 ]
  • [ 107867-51-6 ]
  • [ 438190-87-5 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; B. 6-Trifluoromethyl-1,3-dihydro-imidazo[4,5-b]pyridin-2-one Add 1,1'-carbonyldiimidazole (1.0 g, 6.17 mmol)to a solution of <strong>[107867-51-6]5-trifluoromethyl-pyridine-2,3 diamine</strong> (0.90 g, 5.08 mmol) in CH2Cl2 (10 mL) and stir at room temperature for 18 hours. Heat the solution to reflux for 2 hours and filter the precipitate to obtain 6-trifluoromethyl-1,3-dihydro-imidazo[4,5-b]pyridin-2-one.
  • 2
  • [ 74784-70-6 ]
  • [ 107867-51-6 ]
  • 3
  • [ 107867-51-6 ]
  • 2-chloro-6-trifluoromethyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridine; hydrochloride [ No CAS ]
  • 4
  • [ 107867-51-6 ]
  • 6-trifluoromethyl-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridine [ No CAS ]
  • 6
  • [ 107867-51-6 ]
  • [ 683242-11-7 ]
YieldReaction ConditionsOperation in experiment
With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20℃; for 16h; [(C)] [6-TRIFLUOROMETHYL-1,] 3-diliydro-imidazo [4,5-b] pyridin-2-one, trifluoroacetic acid salt. A mixture of 5-trifluoromethyl-pyridine-2, 3-diamine from step (b) above and N, [N-CARBONYLDIIMIDAZOLE] (938 mg, 579 mmol, Aldrich) in THF (10 mL) was stirred at room temperature for 16 h. The reaction mixture was diluted with [HA0] (20 mL) and extracted with EtOAc (2 x 30 mL). The combined organic extracts were concentrated in vacuo and the residue was purified by preparative HPLC (gradient 0. [1 percent] trifluoroacetic acid in acetonitrile) to give the title compound. MS (ESI positive ion) m/z: 204 (M+1).
  • 7
  • C18H16N6S2 [ No CAS ]
  • [ 107867-51-6 ]
  • C21H16F3N7S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step 2: A mixture of compound 1.2 (0.2 mmol) and thiocarbonyldiimidazole (0.2 mmol) in dry THF (2.0 mL) was stirred at room temperature for 30 minutes under an atmosphere of N2. 5-Trifluoromethyl-pyridine-2,3-diamine (0.2 mmol) was added and the reaction stirred at room temperature until the reaction was deemed complete. The reaction mixture was then treated with N,N'-dicyclohexylcarbodiimide (0.2 mmol) and the resulting mixture was stirred at 40-60° C. for several hours. The solvent was removed and the residue was purified by preparative HPLC to give the titled compound. 1H NMR (CD3OD, 400 MHz): delta 8.76 (s, 1H), 8.51 (s, 1H), 8.38 (s, 1H), 7.95 (s, 1H), 7.56 (d, J=7.3 Hz, 2H), 7.48 (s, 1H), 7.38 (d, J=6.4 Hz, 2H), 4.03 (s, 2H), 3.09 (s, 2H) ppm; EIMS (m/z): 456.1 (M++H).
  • 8
  • [ 438191-02-7 ]
  • [ 53359-69-6 ]
  • [ 107867-51-6 ]
YieldReaction ConditionsOperation in experiment
palladium-carbon; In ethanol; A. 5-Trifluoromethyl-pyridine-2,3 diamine Add 10percent Pd/C (0.5 g) to a solution of 3 nitro-5-(trifluoromethyl) pyridin-2-amine (1.0 g, 4.83 mmol) in ethanol (10 mL). Hydrogenate the mixture at a pressure of 50 psi for 5 hours. Filter the mixture through celite, evaporate to dryness under reduced pressure to obtain 5-trifluoromethyl-pyridine-2,3 diamine.
YieldReaction ConditionsOperation in experiment
Representative compounds of the present invention are:...6-dimethylamino-2,3-diaminopyridine;diethyl 2-(2,3-diamino-6-pyridyl)malonate;6(4-methyl-1-pyperazinyl)-2,3-pyridinediamine;6-(methylthio)-5-(trifluoromethyl)-2,3-pyridinediamine;5-(trifluoromethyl)-2,3-pyridinediamine;6-(2,2,2-trifluorethoxy)-5-(trifluoromethyl)-2,3-pyridinediamine;6-chloro-5-(trifluoromethyl)-2,3-pyridinediamine;5-bromo-4,6-dimethyl-2,3-pyridinediamine;...
  • 10
  • [ 117550-54-6 ]
  • [ 107867-51-6 ]
  • [ 122771-62-4 ]
  • 2-Amino-3-(2-methyl-6-methoxycarbonylaminobenzylamino)-5-trifluoromethylpyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
PREPARATION 17 2-Amino-3-(2-methyl-6-methoxycarbonylaminobenzylamino)-5-trifluoromethylpyridine was obtained by reacting <strong>[107867-51-6]2,3-diamino-5-trifluoromethylpyridine</strong> with 2-methyl-6-methoxycarbonylaminobenzyl chloride according to a similar manner to that of Preparation 16. mp: 157° to 159° C. IR (Nujol): 3420, 3350, 3200, 1730, 1660, 1600, 1580, 1520 cm-1. NMR (DMSO-d6, delta): 2.33 (3H, s), 3.58 (3H, s), 4.13 (2H, d, J=5Hz), 4.93 (1H, t, J=5Hz), 6.28 (2H, broad s), 6.78 (1H, broad s), 6.92-7.42 (3H, m), 7.60 (1H, broad s), 8.80 (1H, s).
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