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Chemical Structure| 191478-99-6 Chemical Structure| 191478-99-6

Structure of 191478-99-6

Chemical Structure| 191478-99-6

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Product Details of [ 191478-99-6 ]

CAS No. :191478-99-6
Formula : C8H7F2NO2
M.W : 187.14
SMILES Code : COC(=O)C1=C(F)C=C(N)C=C1F
MDL No. :MFCD16038807
InChI Key :UWPLTCWTTVMXCM-UHFFFAOYSA-N
Pubchem ID :23001755

Safety of [ 191478-99-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H317-H319
Precautionary Statements:P280-P305+P351+P338

Computational Chemistry of [ 191478-99-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.12
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 42.04
TPSA ?

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

52.32 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.56
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

1.28
Log Po/w (WLOGP)?

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

2.18
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.

2.17
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

1.84
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.81

Water Solubility

Log S (ESOL):?

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

-2.02
Solubility 1.8 mg/ml ; 0.00963 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.

-1.98
Solubility 1.97 mg/ml ; 0.0105 mol/l
Class?

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

Very 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

-2.67
Solubility 0.396 mg/ml ; 0.00211 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.

-6.53 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

1.0
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

1.0 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)

1.33

Application In Synthesis of [ 191478-99-6 ]

* 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 [ 191478-99-6 ]

[ 191478-99-6 ] Synthesis Path-Downstream   1~35

  • 1
  • [ 67-56-1 ]
  • [ 28314-80-9 ]
  • [ 191478-99-6 ]
  • 2
  • [ 191478-99-6 ]
  • 2-fluoro-4-[(3'-hydroxy-5',6',7',8'-tetrahydro-5',5',8',8'-tetramethylnaphtalen-2'-yl)carbamoyl]benzoic acid [ No CAS ]
  • Methyl 2,6-difluoro-4-[(2',2;4,4'-tetramethyl-8'-trifluoromethylchroman-6'-yl)carbamoyl]benzoate [ No CAS ]
  • 3
  • [ 191478-99-6 ]
  • [ 191469-50-8 ]
  • methyl 2,6-difluoro-4-[(3-methoxymethoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-amino]-benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; In dichloromethane; Methyl 2,6-difluoro-4-[(3-methoxymethoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-amino]-benzoate (Compound A) To a solution of 3-methoxymethoxy-5,5,8,8,-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carboxylic acid (Compound K, as described in U.S. Pat. No. 5,856,490, 112mg, 0.38 mmol) in 6 ml of anhydrous methylene chloride was added 4-(dimethylamino)pyridine (DMAP, 100 mg, 0.46mmol), <strong>[191478-99-6]methyl 2,6-difluoro-4-aminobenzoate</strong> (Compound H1, as described in U.S. Pat. No. 5,856,490, 77mg, 0.38mmol) and 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (EDC, 110 mg, 0.57 mmol). The reaction mixture was stirred at room temperature for overnight then concentrated to dryness. The residue was purified by column chromatography with ethyl acetate: hexane (1:9) to yield the title compound as a clear oil. 1H NMR CDCl3 delta 8.18 (s, 1H), 7.38 (s, 1H), 7.35 (s, 1H), 7.10 (s, 1H), 5.39 (s, 2H), 3.94 (s, 3H), 3.59 (s, 3H), 1.70 (s, 4H), 1.31 (s, 3H), 1.30 (s, 3H).
YieldReaction ConditionsOperation in experiment
This oil was then dissolved in 1 ml of CH3 CN, then a solution of NaN3 (100 mg, 1.54 mmol) in 0.5 ml of water was added. The reaction mixture was refluxed for two days. Salt was removed by filtration and the remaining solution was concentrated to an oil. This oil was then dissolved in 1 ml of methanol, followed by a catalytic amount of Pd/C (10%, w/w). The reaction mixture was hydrogenated for 12 hours. Catalyst was removed and the solution was concentrated to an oil. After column chromatography (ethyl acetate/hexane 1/3), the title compound was obtained as colorless crystals. 1 H NMR delta 6.17 (d, J=10.44 Hz, 2H), 4.2 (b, 2H), 3.87 (s, 3H).
This oil was then dissolved in 1 ml of CH3 CN, then a solution of NaN3 (100 mg, 1.54 mmol) in 0.5 ml of water was added. The reaction mixture was refluxed for two days. Salt was filtered and the remaining solution was concentrated to an oil. This oil was then dissolved in 1 ml of methanol, followed by a catalytic amount of Pd/C (10%, w/w). The reaction mixture was hydrogenated under a hydrogen balloon for 12 h. Catalyst was removed and the solution was concentrated to an oil. After column chromatography (ethyl acetate/hexane 1/3), the title product was obtained as colorless crystals. 1 H NMR delta 6.17 (d, J=10.44 Hz, 2H), 4.2 (b, 2H), 3.87 (s, 3H).
  • 5
  • [ 191478-99-6 ]
  • [6-([3,5-difluoro-4-(methoxycarbonyl)phenyl]amino}sulfonyl)pyridin-3-yl]boronic acid [ No CAS ]
  • 6
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-[(5-pyrimidin-2-yl-pyridin-2-yl)sulfonyl]amino}benzoic acid [ No CAS ]
  • 7
  • [ 191478-99-6 ]
  • [4-([3,5-difluoro-4-(methoxycarbonyl)phenyl]amino}sulfonyl)phenyl]boronic acid [ No CAS ]
  • 8
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-[(4-pyrimidin-2-yl-phenyl)sulfonyl]amino}benzoic acid [ No CAS ]
  • 9
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([4-(1H-pyrrol-1-yl)phenyl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 10
  • [ 191478-99-6 ]
  • 4-[({4-[(ethylamino)carbonyl]phenyl}sulfonyl)amino]-2,6-difluorobenzoic acid [ No CAS ]
  • 11
  • [ 191478-99-6 ]
  • 4-[({4-[(cyclopropylamino)carbonyl]phenyl}sulfonyl)amino]-2,6-difluorobenzoic acid [ No CAS ]
  • 12
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([4-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 13
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([4-(1H-imidazol-2-yl)phenyl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 14
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([4-(3-thienyl)phenyl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 15
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 16
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 17
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([5-(1,3-thiazol-2-yl)pyridin-2-yl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 18
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-[(4-pyrimidin-5-yl-phenyl)sulfonyl]amino}benzoic acid [ No CAS ]
  • 19
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([4-(1H-pyrazol-1-yl)phenyl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 20
  • [ 191478-99-6 ]
  • 4-([4-(2,6-dimethylpyridin-4-yl)phenyl]sulfonyl}amino)-2,6-difluorobenzoic acid [ No CAS ]
  • 21
  • [ 191478-99-6 ]
  • methyl 2,6-difluoro-4-([5-(1H-1,2,3-triazol-1-yl)pyridin-2-yl]sulfonyl}amino)benzoate [ No CAS ]
  • 22
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([4-(3-methylpyridin-4-yl)phenyl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 23
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-([4-(3-furyl)phenyl]sulfonyl}amino)benzoic acid [ No CAS ]
  • 24
  • [ 191478-99-6 ]
  • 4-[({4-[1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl]phenyl}sulfonyl)amino]-2,6-difluorobenzoic acid [ No CAS ]
  • 25
  • [ 191478-99-6 ]
  • methyl 4-[({4-[(ethylamino)carbonyl]phenyl}sulfonyl)amino]-2,6-difluorobenzoate [ No CAS ]
  • 26
  • [ 191478-99-6 ]
  • 2,6-difluoro-4-[(4-[(tetrahydro-2H-pyran-4-yl-methyl)amino]carbonyl}phenyl)sulfonyl]amino}benzoic acid [ No CAS ]
  • 27
  • [ 191478-99-6 ]
  • [ 98-61-3 ]
  • methyl 2,6-difluoro-4-[(4-iodophenyl)sulfonyl]amino}benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With pyridine; In dichloromethane; at 80℃; for 12.0h; Methyl 4-amino-2,6-difluorobenzoate (3.60 g, 19.2 mmol) was suspended in methylene chloride (1.5 L), and 4-iodobenzenesulfonyl chloride (7.50 g, 25.0 mmol) and pyridine (6.0 ml) were added thereto, followed by stirring at 80 C. for 12 hours. After the reaction solution was concentrated under reduced pressure, 4 N hydrochloric acid was added. After stirring for 10 minutes, the obtained suspension was filtered. The obtained solid was stirred in a mixture solvent of petroleum ether/ ethyl acetate (8:1) for 1 hour, and then filtered and dried under reduced pressure to obtain the title compound (7.4 g, 85%) as a white solid.
  • 28
  • [ 191478-99-6 ]
  • [ 6684-39-5 ]
  • methyl 4-[(6-chloropyridin-3-yl)sulfonyl]amino}-2,6-difluorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With pyridine; In dichloromethane; at 20℃; for 12.0h; 6-Chloropyridine-3-sulfonyl chloride (10.0 g, 47.0 mmol) was dissolved in methylene chloride (300 ml), and <strong>[191478-99-6]methyl 4-amino-2,6-difluorobenzoate</strong> (7.5 g, 40 mmol) and pyridine (9.0 ml, 102 mmol) were added thereto, followed by stirring at room temperature for 12 hours. The reaction solution was washed with water and 2 N hydrochloric acid, followed by extraction with methylene chloride. The extraction liquids were combined, washed with saturated aqueous sodium chloride, and dried over anhydrous sodium sulfate. Then, the solvent was removed. The obtained residue was recrystallized from a mixture solvent of petroleum ether/ ethyl acetate (1:2). The precipitated solid was filtered and then dried under reduced pressure to obtain the title compound (12.0 g, 83%) as a white solid. [0204] 1H NMR (CD3OD, 300 MHz): delta 8.82 (d, J=2.4 Hz, 1H), 8.20 (dd, J=2.4 Hz, 8.7 Hz 1H), 7.86-7.82 (t, 1H), 7.04 (d, J=10 Hz, 2H), 3.86 (s, 3H)
  • 29
  • [ 191478-99-6 ]
  • [ 10130-89-9 ]
  • 4-([3,5-difluoro-4-(methoxycarbonyl)phenyl]amino}sulfonyl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% With pyridine; In dichloromethane; at 20℃; for 12.0h; 4-(Chlorosulfonyl)benzoic acid (25.0 g, 113 mmol) and <strong>[191478-99-6]methyl 4-amino-2,6-difluorobenzoate</strong> (19.0 g, 101 mmol) were dissolved in methylene chloride (500 ml), and pyridine (25.0 ml, 285 mmol) was added thereto, followed by stirring at room temperature for 12 hours. The reaction solution was concentrated under reduced pressure. The obtained residue was diluted with water, and then the pH was adjusted to 1.0 by adding 6 N hydrochloric acid. The precipitated solid was filtered, and washed with water. The obtained solid was resuspended in water, and washed with a saturated aqueous sodium hydrogen carbonate solution, followed by extraction with ethyl acetate (100 ml×2). The pH of the obtained aqueous layer was adjusted to 6.0 by adding 6 N hydrochloric acid thereto, followed by extraction with ethyl acetate (100 ml×2). The extraction liquids were combined, washed with saturated aqueous sodium chloride, and dried over anhydrous sodium sulfate. Then, the solvent was removed to obtain the title compound (15.0 g, 36%). [0213] 1H NMR (d-DMSO, 400 MHz): delta 11.50 (s, 1H), 8.14 (d, J=8.4 Hz, 2H), 8.01 (d, J=8.4 Hz, 2H), 6.67 (d, J=10.4 Hz, 2H), 3.87 (s, 3H); MS (ESI) m/z 372 (M+H)+
36% With pyridine; In dichloromethane; at 20℃; for 12.0h; (Step 1) 4-([3,5-Difluoro-4-(methoxycarbonyl)phenyl]amino}sulfonyl)benzoic acid (0430) (0431) 4-(Chlorosulfonyl)benzoic acid (25.0 g, 113 mmol) and <strong>[191478-99-6]methyl 4-amino-2,6-difluorobenzoate</strong> (19.0 g, 101 mmol) were dissolved in methylene chloride (500 ml), pyridine (25.0 ml, 285 mmol) was added thereto, and the resulting mixture was stirred at room temperature for 12 hours. The reaction solution was concentrated under reduced pressure, the obtained residue was diluted with water, a 6 N aqueous solution of hydrochloric acid was added for adjustment of the pH to 1.0, and the precipitated solid was filtered and washed with water. The obtained solid was suspended in water again, washed with a saturated aqueous solution of sodium hydrogen carbonate, and then extracted with ethyl acetate (100 ml×2). A 6 N aqueous solution of hydrochloric acid was added to the obtained aqueous layer for adjustment of the pH to 6.0, and ethyl acetate was added (100 ml×2) for extraction. The extracts were combined, washed with a saturated saline solution, dried over anhydrous sodium sulfate, and then the solvent was removed to obtain the title compound (15.0 g, 36%). (0432) 1H NMR (d-DMSO, 400 MHz): delta 11.50 (s, 1H), 8.14 (d, J=8.4 Hz, H), 8.01 (d, J=8.4 Hz, 2H), 6.67 (d, J=10.4 Hz, 2H), 3.87 (s, 3H); MS (ESI) m/z 372 (M+H)+
  • 30
  • [ 191478-99-6 ]
  • [ 1104807-10-4 ]
  • methyl 2,6-difluoro-4-[(5-iodopyridin-2-yl)sulfonyl]amino}benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With pyridine; In dichloromethane; at 20℃; for 12.0h; 5-Iodopyridine-2-sulfonyl chloride (5.1 g, 17 mmol) and <strong>[191478-99-6]methyl 4-amino-2,6-difluorobenzoate</strong> (2.5 g, 13 mmol) were dissolved in methylene chloride (25 ml), and pyridine (5.0 ml) was added thereto, followed by stirring at room temperature for 12 hours. The reaction solution was concentrated under reduced pressure. To the obtained residue, 6 N hydrochloric acid (100 ml) was added. The precipitated solid was filtered, and dried under reduced pressure to obtain the title compound (3.0 g, 69%). [0261] 1H NMR (d-DMSO, 400 MHz): delta 11.58 (br, 1H), 9.00 (d, J=2.0 Hz, 1H), 8.54-8.51 (dd, J=8.4, 2.0 Hz, 1H), 7.92 (d, J=8.0 Hz, 1H), 6.94 (d, J=10.4 Hz, 2H), 3.81 (s, 3H).; MS (ESI) m/z 455 (M+H)+
  • 31
  • [ 191478-99-6 ]
  • [ 98-58-8 ]
  • methyl 4-[(4-bromophenyl)sulfonyl]amino}-2,6-difluorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With pyridine; In dichloromethane; at 20℃; for 12.0h; Methyl 4-amino-2,6-difluorobenzoate (5.00 g, 26.7 mmol) was dissolved in dichloromethane (100 ml), and p-bromobenzenesulfonyl chloride (7.50 g, 29.4 mmol) and pyridine (6.5 ml, 80 mmol) were added, followed by stirring at room temperature for 12 hours. The reaction solution was concentrated under reduced pressure, and purification was conducted by silica gel column chromatography (dichloromethane/methanol=95:5) to obtain the title compound (8.50 g, 21.0 mmol, 79%). [0301] MS (ESI) m/z 406 (M+H)+
  • 32
  • [ 191478-99-6 ]
  • C17H12F2N4O4S [ No CAS ]
  • 33
  • [ 191478-99-6 ]
  • C20H22BF2NO6S [ No CAS ]
  • 34
  • [ 191478-99-6 ]
  • C18H13F2N3O4S [ No CAS ]
  • 35
  • [ 191478-99-6 ]
  • C18H14F2N2O4S [ No CAS ]
 

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Amines

Chemical Structure| 154314-62-2

A169199 [154314-62-2]

4-Amino-2,6-difluorobenzoic acid

Similarity: 0.93

Chemical Structure| 952285-52-8

A141391 [952285-52-8]

Methyl 4-amino-2,5-difluorobenzoate

Similarity: 0.90

Chemical Structure| 125568-73-2

A160280 [125568-73-2]

Methyl 5-amino-2,4-difluorobenzoate

Similarity: 0.90

Chemical Structure| 73792-08-2

A192290 [73792-08-2]

Methyl 4-amino-2-fluorobenzoate

Similarity: 0.90

Chemical Structure| 379228-57-6

A142758 [379228-57-6]

Methyl 2-amino-4,6-difluorobenzoate

Similarity: 0.86