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[ CAS No. 98946-18-0 ] {[proInfo.proName]}

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Chemical Structure| 98946-18-0
Chemical Structure| 98946-18-0
Structure of 98946-18-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 98946-18-0 ]

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Product Citations

Product Details of [ 98946-18-0 ]

CAS No. :98946-18-0 MDL No. :MFCD00077410
Formula : C6H10Cl3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :CQXDYHPBXDZWBA-UHFFFAOYSA-N
M.W : 218.51 Pubchem ID :2734700
Synonyms :
Chemical Name :tert-Butyl trichloroacetimidate

Calculated chemistry of [ 98946-18-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.1
TPSA : 33.08 ?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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.268 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0869 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.325 mg/ml ; 0.00149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 98946-18-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H225-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 98946-18-0 ]

* 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 [ 98946-18-0 ]

[ 98946-18-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 600-05-5 ]
  • [ 98946-18-0 ]
  • [ 100-46-9 ]
  • [ 176502-69-5 ]
  • 2
  • [ 98946-18-0 ]
  • [ 119479-32-2 ]
  • [ 149081-75-4 ]
  • 3
  • [ 98946-18-0 ]
  • [ 767-00-0 ]
  • [ 185259-36-3 ]
  • 4
  • [ 98946-18-0 ]
  • [ 3978-80-1 ]
  • [ 18938-60-8 ]
  • [ 158008-98-1 ]
  • 5
  • [ 98946-18-0 ]
  • [ 95753-55-2 ]
  • [ 381222-37-3 ]
  • 6
  • [ 98946-18-0 ]
  • [ 114873-00-6 ]
  • 2-<i>tert</i>-butoxycarbonylamino-3-(2-fluoro-phenyl)-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 7
  • [ 98946-18-0 ]
  • [ 71239-85-5 ]
  • 2-<i>tert</i>-butoxycarbonylamino-3-pyridin-2-yl-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 8
  • [ 98946-18-0 ]
  • [ 40350-83-2 ]
  • [ 865303-03-3 ]
  • 10
  • [ 98946-18-0 ]
  • [ 141179-72-8 ]
  • [ 888022-82-0 ]
YieldReaction ConditionsOperation in experiment
With boron trifluoride diethyl etherate; In tetrahydrofuran; at 0 - 20℃; for 18h; Reference example 1 tert-Butyl 4-fluoro-2-trifluoromethylbenzoate To a solution of <strong>[141179-72-8]4-fluoro-2-trifluoromethylbenzoic acid</strong> (5.00 g) in tetrahydrofuran (72.0 mL) were successively added tert-butyl 2,2,2-trichloroacetoimidate (8.18mL) and boron trifluoride diethyl ether complex (0.304 mL) under ice-cooling, and the reaction mixture was stirred at room temperature for 18 hours. To the reaction mixture was added 1 mol/L aqueous solution of sodium hydroxide and the mixture was extracted with ethyl acetate. The organic layer was washed with 1 mol/L aqueous solution of sodium hydroxide, water, brine, and dried over anhydrous magnesium sulfate. After filtration, the filtrate was concentrated under reduced pressure. To this residue were added diisopropyl ether-hexane and the insoluble was removed by filtration. This filtrate was concentrated under reduced pressure. The obtained crude product was purified by column chromatography on silica gel (eluent:ethyl acetate-hexane) to give tert-butyl 4-fluoro-2-trifluoromethylbenzoate (3.13 g). 1H-NMR(CDCl3) delta ppm: 1.58 (9H, s), 7.20-7.30 (1H, m), 7.35-7.45 (1H, m), 7.75-7.85 (1H, m).
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