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Chemical Structure| 98946-18-0 Chemical Structure| 98946-18-0

Structure of 98946-18-0

Chemical Structure| 98946-18-0

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CAS No.: 98946-18-0

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Product Details of [ 98946-18-0 ]

CAS No. :98946-18-0
Formula : C6H10Cl3NO
M.W : 218.51
SMILES Code : CC(OC(C(Cl)(Cl)Cl)=N)(C)C
MDL No. :MFCD00077410
InChI Key :CQXDYHPBXDZWBA-UHFFFAOYSA-N
Pubchem ID :2734700

Safety of [ 98946-18-0 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H315-H319
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
Class:3
UN#:1993
Packing Group:Ⅲ

Computational Chemistry of [ 98946-18-0 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

33.08 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.49
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.04
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.15
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.28
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.41
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.67

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.91
Solubility 0.268 mg/ml ; 0.00122 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.4
Solubility 0.0869 mg/ml ; 0.000398 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.83
Solubility 0.325 mg/ml ; 0.00149 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.47 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

3.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.86

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   1~21

  • 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).
  • 13
  • [ 98946-18-0 ]
  • [ 123639-61-2 ]
  • [ 157108-58-2 ]
  • 14
  • [ 98946-18-0 ]
  • [ 122889-11-6 ]
  • [ 202868-77-7 ]
  • 16
  • [ 98946-18-0 ]
  • [ 53848-17-2 ]
  • (2-bromo-6-methylphenyl)tert-butylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With copper(II) bis(trifluoromethanesulfonate); In nitromethane; at 20℃; for 2h;Inert atmosphere; General procedure: To a dry round-bottom flask, equipped with a stirrer bar, under argon was added freshly distilled MeNO2 (2.5 mL), tert-butyl 2,2,2-trichloroacetimidate (0.45 mL, 2.5 mmol), amine (1.0 mmol), and CuOTf (18 mg, 0.05 mmol). The reaction was stirred at r.t. for 2 h, or until the reaction was observed to have gone to completion by TLC or 1H NMR spectroscopy of small aliquots of the reaction mixture. The reaction mixture was then diluted with EtOAc (25 mL) and washed with aq sat. NaHCO3 solution (20 mL). The aqueous phase was extracted with an additional portion of EtOAc (20 mL). The combined organic extracts were dried with Na2SO4 and filtered through a plug of alumina before being reduced in vacuo. The crude product was purified by flash column chromatography (typically 20:1, hexane-EtOAc).
  • 17
  • [ 98946-18-0 ]
  • [ 570-02-5 ]
  • C14H20O5 [ No CAS ]
  • 18
  • [ 98946-18-0 ]
  • [ 192214-06-5 ]
  • 1-benzyl 3-(tert-butyl) (R)-pyrrolidine-1,3-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% In diethyl ether; dichloromethane; for 108.0h; To a stirred solution of commercially-available (R)-l-((benzyloxy)carbonyl)pyrrolidine-3-carboxylic acid (500 mg, 2 mmol) in 1 : 1 ether: DCM (4 mL) was added tert-butyl-2,2,2-trichloroacetimidate (0.716 mL, 4 mmol) and the resulting reaction for 36 h. Additional tert-butyl-2,2,2-trichloroacetimidate (0.4 mL, 2.2 mmol) was added and the mixture was stirred for 3 days. The resulting suspension was filtered and washed several times with 1 : 1 ether:DCM. The combined filtrate and washes were concentrated under reduced pressure, taken up in DCM with a drop of methanol, mixed with a small amount of silica and concentrated. The resulting silica mixture was dry-loaded onto a flash column and eluted with 14:5: 1 hexane: DCM: EtOAc solvent mix to provide 1-benzyl 3-(tert-butyl) (R)-pyrrolidine-l,3-dicarboxylate (516 mg, 84% yield). 1H NMR (300 MHz, Chloroform-d) delta 7.43 - 7.29 (m, 5H), 5.15 (s, 2H), 3.84 - 3.21 (m, 4H), 3.17 - 2.78 (m, 1H), 2.20 - 2.02 (m, 2H), 1.45 (s, 9H).
  • 19
  • [ 98946-18-0 ]
  • [ 182247-45-6 ]
  • 4-(tert-butyl) 1-methyl (S)-2-benzyl succinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With boron trifluoride diethyl etherate; In tetrahydrofuran; for 1.0h;Inert atmosphere; To a solution of <strong>[182247-45-6](S)-3-benzyl-4-methoxy-4-oxobutanoic acid</strong> (0.5g, 2.25mmol) and tert-butyl-2,2,2-trichloroacetimidate (0.8mL, 4.51mmol) in anhydrous THF (4mL) under Ar at 0C was added BF3.OEt2 (42muL, 0.34mmol) dropwise. The reaction mixture was stirred for 1h at 0C. Since conversion was incomplete (LCMS), additional tert-butyl-2,2,2-trichloroacetimidate (0.8mL, 4.51mmol) was added and mixture stirred for a further hour at 0C. Saturated NaHCO3 (5mL) was carrefully added and mixture extracted with EtOAc (2*10mL). The combined organic layer was dried over MgSO4, filtered and concentrated to dryness. The residue was then purified by flash chromatography on silica gel (5% EtOAc in cyclohexane) providing 4-(tert-butyl)-1-methyl-(S)-2-benzylsuccinate (0.54g, 87%). LCMS (Method B) m/z 223 (M+1 - tBu). HPLC purity>95% (254nm). 1H NMR (CDCl3) delta: 7.41 - 7.01 (m, 5H), 3.66 (s, 3H), 3.20 - 2.90 (m, 2H), 2.73 (m, 1H), 2.60 (dd, J=16.5, 9.1Hz, 1H), 2.33 (dd, J=16.5, 4.7Hz, 1H), 1.41 (s, 9H). To a solution of 4-(tert-butyl)-1-methyl-(S)-2-benzylsuccinate (0.54g, 1.93mmol) in THF/water (1/1, 8mL) was added LiOH (185mg, 7.73mmol) and the reaction mixture stirred at rt for 14h whereupon HCl (3M) was added to adjust pH to 1. Thereafter, the mixture was extracted with DCM (3*10mL) and the combined extracts dried (MgSO4), filtered and concentrated to dryness. The crude residue was purified by flash chromatography (40% EtOAc in cyclohexane) providing (S)-2-benzyl-4-(tert-butoxy)-4-oxobutanoic acid (18) (0.43g, 85%). LCMS (Method B) m/z 209 (M+1 - tBu). HPLC purity>98% (254nm). 1H NMR (CDCl3) delta: 10.49 (bs, 1H), 7.38 - 7.24 (m, 5H), 3.20 - 3.13 (m, 2H), 2.83 (dd, J=15.4, 10.4Hz, 1H), 2.62 (dd, J=16.6, 8.6Hz, 1H), 2.41 (dd, J=16.6, 4.6Hz, 1H), 1.48 (s, 9H).
  • 20
  • [ 98946-18-0 ]
  • [ 91182-60-4 ]
  • tert-butyl 5-(4-bromophenyl)-3-methylisoxazole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With boron trifluoride diethyl etherate; In hexane; dichloromethane; at 20℃; for 18h; A mixture of <strong>[91182-60-4]5-(4-bromophenyl)-3-methylisoxazole-4-carboxylic acid</strong> (5.0 g, 17.7 mmol), tert- butyl 2,2,2-trichloroacetimidate (4.76 mL, 26.6 mmol), and BF3.OEt2 (0.23 mL, 1.77 mmol) in DCM (10 mL)/hexanes (10 mL) was stirred at RT for 18 h, after which 5 g NaHCCft was added. The reaction mixture was stirred at RT for 3 h, then was filtered through Celite, which was washed with EtOAc the washes were no longer UV- active. The combined filtrates were concentrated in vacuo. The crude product was chromatographed (220 g Si02 continuous gradient from 0% to 20% EtOAc/Hexanes over 35 min) to give the title compound (5.50 g, 92 % yield) as a white solid. LCMS, [M+H]+ = 338.0. 'H NMR (500 MHz, CDCl3) d 7.79 - 7.75 (m, 2H), 7.64 - 7.60 (m, 2H), 2.48 (s, 3H), 1.53 (s, 9H).
  • 21
  • [ 98946-18-0 ]
  • [ 15462-16-5 ]
  • tert-butyl 13-bromotridecanoate [ No CAS ]
 

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