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[ CAS No. 400-74-8 ] {[proInfo.proName]}

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Chemical Structure| 400-74-8
Chemical Structure| 400-74-8
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Product Details of [ 400-74-8 ]

CAS No. :400-74-8 MDL No. :MFCD00024576
Formula : C7H3F4NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DNTHMWUMRGOJRY-UHFFFAOYSA-N
M.W : 209.10 Pubchem ID :94954
Synonyms :

Calculated chemistry of [ 400-74-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.22
TPSA : 45.82 ?2

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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 4.33
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.207 mg/ml ; 0.000992 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.109 mg/ml ; 0.00052 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.235 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 400-74-8 ]

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

Application In Synthesis of [ 400-74-8 ]

* 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 [ 400-74-8 ]

[ 400-74-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 400-74-8 ]
  • [ 50534-42-4 ]
  • (R)-N,N-dimethyl-1-(4-nitro-2-(trifluoromethyl)phenyl)pyrrolidin-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 80.0℃; 1-Fluoro-4-nitro-2- (trifluoromethyl) benzene(300 mg, 1.4 mmol), (R) - (+) - 3-dimethylaminopyrrolidine dihydrochloride(261 mg, 1.4 mmol) was dissolved in acetonitrile (20 mL) and potassium carbonate (387 mg, 2.8 mmol) was added. The reaction system at 80 C overnight, then allowed to cool. The reaction mixture was poured into water (10 mL) and extracted with ethyl acetate (3 x 20 mL). The organic phase is collected, dried over Na2SO4, filtered and concentrated to dryness. The crude title compound (320 mg) was used as a yellow solid for the next reaction.
  • 2
  • [ 400-74-8 ]
  • [ 74420-02-3 ]
  • 4-[4-nitro-2-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With potassium carbonate; In dimethyl sulfoxide; at 20℃; for 1.0h; A solution of 1-fluoro-4-nitro-2-(trifluoromethyl)benzene (5.3 mL, 38 mmol) and <strong>[74420-02-3]1H-pyrrolo[2,3-b]pyridin-4-ol</strong> (CAS No. [74420-02-3]; 4.67 g, 34.8 mmol) in DMSO (110 mL) was treated withpotassium carbonate (19.2 g, 139 mmol) and stirred at room temperature for 1 hour. The reaction mixture was diluted with ethyl acetate (200 mL) and washed with two times with 20 mL water and brine (20 mL), dried with sodium sulfate and concentrated in vacuo. The resulting residue was purified via a Biotage chromatography system (bOg snap KP-Silcolumn, hexane I 20 ? 100percent ethyl acetate) to obtain 4.62 g (96 percent purity, 39 percent yield) of thedesired title compound.1HNMR (400 MHz, DMSO-d6) delta [ppm]: 6.11 (d, 1H), 6.92 (d, 1H), 7.25 (d, 1H), 7.48 (d, 1H),8.28 (d, 1 H), 8.46 (dd, 1 H), 8.58 (d, 1 H), 12.05 (br s, 1 H).
39% With potassium carbonate; In dimethyl sulfoxide; at 20℃; for 1.0h; A solution of 1 -fluoro-4-nitro-2-(trifluoromethyl)benzene (5.3 mL, 38 mmol) and 1 /-/-pyrrolo[2,3- b]pyridin-4-ol (CAS No. [74420-02-3]; 4.67 g, 34.8 mmol) in DMSO (1 10 mL) was treated with potassium carbonate (19.2 g, 139 mmol) and stirred at room temperature for 1 hour. The reaction mixture was diluted with ethyl acetate (200 mL) and washed with two times with 20 mL water and brine (20 mL), dried with sodium sulfate and concentrated in vacuo. The resulting residue was purified via a Biotage chromatography system (100g snap KP-Sil column, hexane / 20 - 100percent ethyl acetate) to obtain 4.62 g (96 percent purity, 39 percent yield) of the desired title compound. 1H-NMR (400 MHz, DMSO-d6) delta [ppm]: 6.1 1 (d, 1 H), 6.92 (d, 1 H), 7.25 (d, 1 H), 7.48 (d, 1 H), 8.28 (d, 1 H), 8.46 (dd, 1 H), 8.58 (d, 1 H), 12.05 (br s, 1 H).
  • 3
  • [ 400-74-8 ]
  • [ 74420-02-3 ]
  • 4-[4-nitro-2-(trifluoromethyl)phenoxy]-1-[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
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