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[ CAS No. 367-34-0 ] {[proInfo.proName]}

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Chemical Structure| 367-34-0
Chemical Structure| 367-34-0
Structure of 367-34-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 367-34-0 ]

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Product Details of [ 367-34-0 ]

CAS No. :367-34-0 MDL No. :MFCD00007649
Formula : C6H4F3N Boiling Point : -
Linear Structure Formula :- InChI Key :QMYVWJVVVMIBMM-UHFFFAOYSA-N
M.W : 147.10 Pubchem ID :94953
Synonyms :

Calculated chemistry of [ 367-34-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.72
TPSA : 26.02 ?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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.0 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 2.96 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.205 mg/ml ; 0.0014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 367-34-0 ]

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 [ 367-34-0 ]

* 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 [ 367-34-0 ]

[ 367-34-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 367-34-0 ]
  • [ 17533-08-3 ]
  • 2
  • [ 367-34-0 ]
  • [ 108-24-7 ]
  • [ 366-50-7 ]
YieldReaction ConditionsOperation in experiment
92% With pyridine; for 2h;Heating; A solution of 2,4,5 -trifluoroaniline 11 (25 g, 170 mmol) in anhydrous pyridine (14.4 mL, 178 mmol) was treated with acetic anhydride (16.9 mL, 178 mmol) and heated to 120 °C for 2 hours. After cooling to room temperature, the solution was poured into ice-cold water (150 mL). The resulting precipitate was filtered, dissolved in ethyl acetate, dried over anhydrous Na2S04, filtered, and concentrated. The residue was dried to give 2,4,5- trifluoroacetanilide (12) (29.63 g, 92percent) as a yellow solid. 1H NMR (CDC13, 400MHz) delta 8.35- 8.26 (m, 1 H), 7.01-6.93 (m, 1 H), 2.22 (s, 3 H); 19F NMR (CDC13) delta -133.45 - -133.54 (m, IF), -139.56 - -139.67 (m, IF), -140.14 - -140.28 (m, IF).
  • 3
  • [ 243984-26-1 ]
  • [ 367-34-0 ]
  • ethyl 6-[N-(2,4,5-trifluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 40 By the procedure similar to that employed in Example 33, ethyl 2-chlorosulfonyl-1-cyclohexene-1-carboxylate (0.40 g) obtained in Reference Example 2 was reacted with <strong>[367-34-0]2,4,5-trifluoroaniline</strong> (0.31 g) to yield ethyl 6-[N-(2,4,5-trifluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate (Compound 43; 0.30 g) as white crystals. 1H-NMR (d6-DMSO)delta: 1.13 (3H, t, J=7.0 Hz), 1.55-1.85 (2H, m), 1.96-2.48 (4H, m), 4.05 (2H, q, J=7.0 Hz), 4.35 (1H, d, J=4.4 Hz), 7.14 (1H, br), 7.47-7.71 (2H, m), 10.17 (1H, s).
  • 4
  • [ 345924-12-1 ]
  • [ 367-34-0 ]
  • 5-methoxy-2-(2,4,5-trifluoro-phenylamino)-benzoic acid methyl ester [ No CAS ]
  • 5
  • [ 367-34-0 ]
  • [ 132338-45-5 ]
  • 3-methoxy-2-(2,4,5-trifluoro-phenylamino)-benzoic acid methyl ester [ No CAS ]
  • 6
  • [ 367-34-0 ]
  • [ 216768-18-2 ]
  • 4-methoxy-2-(2,4,5-trifluoro-phenylamino)-benzoic acid methyl ester [ No CAS ]
  • 7
  • [ 475301-75-8 ]
  • [ 367-34-0 ]
  • C22H22F3N3O4S [ No CAS ]
  • 8
  • [ 367-25-9 ]
  • [ 367-34-0 ]
  • [ 3862-73-5 ]
  • 9
  • [ 367-34-0 ]
  • [ 75-36-5 ]
  • [ 366-50-7 ]
  • 10
  • [ 367-34-0 ]
  • [ 917-61-3 ]
  • [ 959861-88-2 ]
YieldReaction ConditionsOperation in experiment
In water; acetic acid; at 20℃; for 18h; Intermediate 3: (2,4,5-TrifluorophenvDurea; <strong>[367-34-0]2,4,5-Trifluoroaniline</strong> (736 mg; 5.00 mmol) was dissolved in glacial acetic acid (2.4 mL) and water (4.8 mL). To this solution was added slowly, with stirring at ambient <n="51"/>temperature, a solution of sodium cyanate (651 nig; 10.00 mmol). Almost at once, a white precipitate formed. The mixture was stirred for 18hrs at RT. The mixture was cooled to 0 °C, before filtration. The crude solid product was washed with a little water and dried, then dissolved in 5 mL of a mixture of DMSO:CH3CN: Water (70:20:10) and chromatographed on a Merck HyperPrep BDS Cl 8 15 mum column, usingH2O:CH3CN(20percent-90percent):TFA(0.2percent). Product fractions were collected and evaporated to colourless needles which were dried to give the title product (521mg). 1H NMR delta 6.10 (s, 2H), 7.53 (q, IH), 8.08 - 8.27 (m, IH)5 8.41 (s, IH). MS m/e MH+ = 191.10
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