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

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
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   1~12

  • 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).
  • 11
  • [ 98946-18-0 ]
  • [ 78190-11-1 ]
  • [ 301180-04-1 ]
YieldReaction ConditionsOperation in experiment
96% With boron trifluoride diethyl etherate; In tetrahydrofuran; at 20℃; for 18h; [1247] A solution of Example A (18 g, 62 mmol). in THF (250 mL, 0.25 M) was treated with trichloroacetimidate (28 mL, 155 mmol) and BF3.Et2O (18 mL, 1 mL/g) at ambient temperature. After 18 h the reaction mixture was quenched with solid NaHCO3 followed by water and stirred vigorously. Then the solvent was removed, and partitioned with ethyl acetate (250 mL). The organic layer was separated and washed with brine (3×80 mL), dried (Na2SO4) and evaporated to dryness under reduced pressure to obtain the crude product. The title compound (19.2 g, 96%) was obtained by flash chromatography on silica gel eluting with 20% acetone:hexane. MS (ESI) m/e 320 (M+H)+.
  • 12
  • [ 98946-18-0 ]
  • [ 453-71-4 ]
  • [ 579514-75-3 ]
YieldReaction ConditionsOperation in experiment
58% With boron trifluoride diethyl etherate; In diethyl ether; at 20℃;Inert atmosphere; 4-Fluoro-3-nitrobenzoic acid (5.O g, 27.0 mmol) was dissolved in diethyl ether (70 mL) followed by addition of tert-butyl 2,2,2-trichloroacetimidate (6.05 ml, 32.4 mmol). BF3 OEt2 (0.137 mL, 1.08 mmol) was added dropwise via syringe, and the contents were stirred at room temperature overnight. Solid NaHCO3 (1.5 g) was added, and the mixture was stirred for an additional 30 min. The reaction mixture was diluted with ether, and the contents then concentrated in vacuo to dryness. The crude residue was purified by silica gel chromatography (eluent: 5-10% EtOAc in hexanes) to afford the product as an oil which solidifies on hi-vacuum drying (3.78 g, 58%). LC-MS (ES) m/z = 185.5 (M - t-butyl)+ 1H NMR (400 MHz, DMSO-d6) delta 8.51 (dd, J=I.3, 2.0 Hz, IH), 8.28 (ddd, J=8.6, 4.29, 2.3 Hz, IH), 7.73 (dd, J=I L l, 8.8 Hz, IH), 1.59 (s, 9 H).
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