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[ CAS No. 14733-68-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14733-68-7
Chemical Structure| 14733-68-7
Chemical Structure| 14733-68-7
Structure of 14733-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14733-68-7 ]

CAS No. :14733-68-7 MDL No. :MFCD01664311
Formula : C8H4F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DNBWZEBCBIKPNJ-UHFFFAOYSA-N
M.W : 203.12 Pubchem ID :26852
Synonyms :

Calculated chemistry of [ 14733-68-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.84
TPSA : 46.0 Ų

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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 3.29
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.326 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.472 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0393 mg/ml ; 0.000194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 14733-68-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14733-68-7 ]

* 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 [ 14733-68-7 ]

[ 14733-68-7 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 75-44-5 ]
  • [ 454-81-9 ]
  • [ 14733-68-7 ]
  • 2
  • [ 14733-68-7 ]
  • [ 53929-74-1 ]
  • [ 19420-42-9 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide In 2-ethoxy-ethanol for 6h;
  • 3
  • [ 14733-68-7 ]
  • [ 109-70-6 ]
  • [ 20852-43-1 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide In 2-ethoxy-ethanol for 6h;
  • 4
  • [ 20844-69-3 ]
  • [ 14733-68-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride for 18h; Heating;
  • 5
  • [ 14733-68-7 ]
  • 2,3,4-tri-O-benzoyl-β-D-ribopyranosyl bromide [ No CAS ]
  • [ 19231-25-5 ]
YieldReaction ConditionsOperation in experiment
(i) HgCl2, EtOH, (ii) /BRN= 98439/, SiO2; Multistep reaction;
YieldReaction ConditionsOperation in experiment
85% In N,N-dimethyl-formamide at 60℃; for 2h; General Procedure II: Synthesis of compounds of Formula II (Scheme 2a) General procedure: General Procedure II: Synthesis of compounds of Formula II (Scheme 2a) l,l'-Carbonyldiimidazole (1.6 eq.) was added to a solution of the optionally substituted aminophenol V (1 eq.) in DMF (2.7 mL per mmol V), and the solution was heated to 60 °C for 2 hours. After cooling to room temperature, the reaction mixture was poured into water (15 mL per mmol V) and extracted with EtOAc (3 χ 15 mL per mmol V). The combined organic phases were washed with brine (15 mL per mmol V), dried over Na2S04, and evaporated on celite. The compound was purified by column chromatography using the Teledyne ISCO apparatus (cyclohexane:EtOAc).
2-Aminophenolderivat/Harnstoff;
0.455 g With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 1h; 6.ii 5-chloro-6-methylbenzo [d] oxazol-2 (3H) -one General procedure: mixture of compound 2 (0.050 g), 1,1'-carbonyldiimidazole (0.077 g), diisopropylethylamine (0.166 mL) and THF (1.5 mL) was stirred at room temperature for 1 hour .Water was added to the reaction mixture and extracted with ethyl acetate.The organic layer was dried over anhydrous sodium sulfate, concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: hexane / ethyl acetate = 3/1) to give the title compound 3 (0.041 g).
  • 9
  • [ 19420-46-3 ]
  • [ 14733-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: PbO2 2: aq. HCl / 18 h / Heating
  • 10
  • [ 14733-68-7 ]
  • [ 105-36-2 ]
  • ethyl [2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3(2H)-yl]acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.33 g With potassium carbonate In acetone for 4h; Reflux; P.10 To a mixture of 5-trifluoromethyl-1,3-benzoxazol-2(3H)-one (999 mg) and acetone (25 mL) were added K2CO3 (1.02 g) and ethyl bromoacetate (708 μL) at room temperature, followed by heating to reflux for 4 hours. The reaction mixture was filtered while hot, and washed with acetone. The filtrate and the washed solution were combined and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: Hex/EtOAc=100/0-75/25) to obtain ethyl [2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3(2H)-yl]acetate (1.33 g).
  • 11
  • [ 14733-68-7 ]
  • [ 77725-08-7 ]
  • 2-oxo-N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3-benzoxazole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% Stage #1: 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one With pyridine; dmap at 20℃; for 0.5h; Inert atmosphere; Stage #2: (4-isocyanatobutyl)benzene for 15h; Inert atmosphere;
  • 12
  • [ 454-81-9 ]
  • [ 530-62-1 ]
  • [ 14733-68-7 ]
  • 13
  • [ 402-45-9 ]
  • [ 14733-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: pyridine / toluene / 0 - 20 °C 2: sodium azide / acetone / 12 h / 20 °C 3: C19H19Cl3CoNO; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / 12 h / 40 °C / Sealed tube
  • 14
  • [ 34857-66-4 ]
  • [ 14733-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium azide / acetone / 12 h / 20 °C 2: C19H19Cl3CoNO; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate / 12 h / 40 °C / Sealed tube
  • 15
  • 4-(trifluoromethyl)phenyl azidoformate [ No CAS ]
  • [ 14733-68-7 ]
YieldReaction ConditionsOperation in experiment
48% With C19H19Cl3CoNO; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate at 40℃; for 12h; Sealed tube;
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