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[ CAS No. 393-11-3 ] {[proInfo.proName]}

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Chemical Structure| 393-11-3
Chemical Structure| 393-11-3
Structure of 393-11-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 393-11-3 ]

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Product Details of [ 393-11-3 ]

CAS No. :393-11-3 MDL No. :MFCD00014717
Formula : C7H5F3N2O2 Boiling Point : -
Linear Structure Formula :CF3C6H3(NO2)NH2 InChI Key :UTKUVRNVYFTEHF-UHFFFAOYSA-N
M.W : 206.12 Pubchem ID :94955
Synonyms :

Calculated chemistry of [ 393-11-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.67
TPSA : 71.84 ?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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.661 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.196 mg/ml ; 0.000953 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.0 mg/ml ; 0.00488 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 393-11-3 ]

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 [ 393-11-3 ]

* 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.

  • Downstream synthetic route of [ 393-11-3 ]

[ 393-11-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 42926-52-3 ]
  • [ 393-11-3 ]
  • 2-ethoxy-N-(4-nitro-3-trifluoromethyl-phenyl)-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; 2-ethoxy--benzoyl chloride was condensed with 5-Amino-2-nitrobenzotrifluoride in dichloromethane in presence of triethylamine as acid scavenger to yield 2-Ethoxy-N-(4-nitro-3-trifluromethyl-phenyl)-benzamide. The reaction mixture was then concentrated in vacuo and the residue was extracted into ethyl acetate. The ethyl acetate layer was washed with water and with cold aqueous hydrochloric acid, then dried over sodium sulphate and finally concentrated in vacuo. The residue obtained was chromatographed over silica gel to afford the desired product. 1H-NMR:delta6.95-8.10 (7H,aromatic), delta3.98(2H,t,OCH2), delta1.33(3H,t,Methyl)
  • 2
  • [ 628-36-4 ]
  • [ 393-11-3 ]
  • 4-(4-nitro-3-trifluoromethylphenyl)-1,2,4-triazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
PREPARATION 46 4-(4-Nitro-3-trifluoromethylphenyl)-1,2,4-triazole The following compound m.p. 100°, was prepared similarly to the previous Preparation using 4-nitro-3-trifluoromethylaniline and 1,2-<strong>[628-36-4]diformylhydrazine</strong> as the starting materials: STR126 Analysis percent: Found: C, 41.9; H, 2.0; N, 21.7; Calculated for C9 H5 N4 F3 O2: C, 41.6; H, 2.1; N, 22.2.
  • 3
  • [ 393-11-3 ]
  • [ 161622-05-5 ]
  • [ 691887-57-7 ]
YieldReaction ConditionsOperation in experiment
Example 65 (General Procedure (D)) 3-Fluoro-N-(4-Nitro-3-Trifluoromethyl-Phenyl)-5-Trifluoromethyl-Benzamide. The title compound was prepared from <strong>[161622-05-5]3-fluoro-5-trifluoromethyl-benzoic acid</strong> and 4-nitro-3-trifluoromethylanilin. 1H NMR (DMSO-d6): delta ppm 8.05 (d, 1 H) 8.16 (d, 1 H) 8.21 (s, 1 H) 8.32 (m, 2 H) 8.43 (d, J=1.88 Hz, 1 H) 11.18 (s, 1 H); HPLC-MS (Method A): m/z=397 (M+1); Rt=5.0 min.
  • 4
  • [ 67515-55-3 ]
  • [ 393-11-3 ]
  • 4-Fluoro-N-(4-Nitro-3-Trifluoromethyl-Phenyl)-3-Trifluoromethyl-Benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 67 (General Procedure (D)) 4-Fluoro-N-(4-Nitro-3-Trifluoromethyl-Phenyl)-3-Trifluoromethyl-Benzamide. The title compound was prepared from <strong>[67515-55-3]4-fluoro-3-trifluoromethylbenzoic acid</strong> and 4-nitro-3-trifluoromethylanilin. 1H NMR (DMSO-d6): delta ppm 7.77 (m, 1 H) 8.29 (s, 1 H) 8.31 (d, J=2.26 Hz, 1 H) 8.39 (m, 3 H) 11.15 (m, 1 H); HPLC-MS (Method A): m/z=397 (M+1); Rt=4.9 min.
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