660432-43-9|(2-Fluoro-4-nitrophenyl)methanol| Ambeed

CAS No. :	660432-43-9
Formula :	C₇H₆FNO₃
M.W :	171.13
SMILES Code :	OCC1=CC=C([N+]([O-])=O)C=C1F
MDL No. :	MFCD11110168
InChI Key :	XYGZVFTWIGGORD-UHFFFAOYSA-N
Pubchem ID :	17981733

Safety of [ 660432-43-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 660432-43-9 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	2
Num. H-bond acceptors	4.0
Num. H-bond donors	1.0
Molar Refractivity	41.35
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	66.05 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.33
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.97
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.49
Log P_o/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.	0.78
Log P_o/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	-0.05
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.9

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.75
Solubility	3.04 mg/ml ; 0.0178 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.94
Solubility	1.94 mg/ml ; 0.0114 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	-1.88
Solubility	2.25 mg/ml ; 0.0131 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.	-6.66 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	2.0 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)	1.65

Application In Synthesis of [ 660432-43-9 ]

* 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 [ 660432-43-9 ]

[ 660432-43-9 ] Synthesis Path-Downstream 1~54

1
[ 660432-43-9 ]
[ 157701-72-9 ]

Yield	Reaction Conditions	Operation in experiment
30%	With manganese(IV) oxide; In dichloromethane; at 20℃;	Add borane-tetrahydrofuran complex (16.21 [ML,] [1] M) to a mixture of 2-fluoro-4- nitro-benzoic acid (1.2 g) and tetrahydrofuran (10 [ML)] at [0C.] Heat at [80C] for 3 hours. Cool at room temperature and add 1 N aqueous hydrochloric acid (20 mL) and extract with ethyl acetate. Wash with saturated aqueous sodium bicarbonate and dry the remaining organic phase over sodium sulfate and concentrate under reduced pressure to provide (0.91 g, 83%) of an oil. Add (2-fluoro-4-nitro-phenyl) -methanol (0.91 g) to a mixture of dioxide manganese (1.1 g) in 20 ml of dichloromethane. Stir at room temperature overnight and filter over [CELITE&COMMAT;. ] Concentrate under reduced pressure to provide (0.27 g, 30%) of the title compound as an oil.
	With sulfur trioxide pyridine complex; triethylamine; In dimethyl sulfoxide; at 20℃; for 2h;	43.3 g of 2-fluoro-4-nitrobenzoic acid was dissolved in 600 ml of dimethylformamide, and 1,1'-carbodiimide was added to it, and stirred at room temperature for 2 hours. 11.1 g of sodium borohydride was added thereto, and further stirred for 30 minutes. Aqueous saturated ammonium chloride solution was added to it, 800 ml of water was added thereto, extracted wit 1.2 liters of ethyl acetate, and the organic layer was washed with saturated saline water. The solvent was evaporated away under reduced pressure, the residue was again diluted with ethyl acetate, and the organic layer was washed with water and saturated saline water. This was dried with anhydrous sodium sulfate, and the solvent was evaporated away to obtain 32.7 g of a brown oil. The obtained oil was dissolved in 200 ml of dimethyl sulfoxide and 60 ml of triethylamine, and 88.7 g of sulfur trioxide/pyridine complex was gradually added to it, and stirred at room temperature for 2 hours. This was diluted with ethyl acetate, and the organic layer was washed with water, aqueous 0.1 N hydrochloric acid solution and saturated saline water. The solvent was evaporated away under reduced pressure, and the residue was purified through silica gel column chromatography (developing solvent: hexane/ethyl acetate) and through crystallization (methanol/diethyl ether) to obtain 14.0 g of the entitled compound as an orange solid.

References: [1]Patent: WO2004/14900,2004,A1 .Location in patent: Page 51.
[2]Patent: EP1810969,2007,A1 .Location in patent: Page/Page column 74.

2
[ 660432-43-9 ]
[ 55728-64-8 ]
[ 1972-28-7 ]
[ 1057344-36-1 ]

Yield	Reaction Conditions	Operation in experiment
	With triphenylphosphine; In pyridine;	Example 10 Uridine 5'-monophosphate (2-fluoro-4-nitrobenzyl)ester A solution of 2',3'- O-isopropylidene-uridine 5'-monophosphoric acid (0.2 mmol) and <strong>[660432-43-9]2-fluoro-4-nitrobenzyl alcohol</strong> (0.4 mmol) in pyridine (5 mL) is treated with triphenylphosphine (6 mmol) and diethylazodicarboxylate (4 mmol) 7 hours at 28 C. The solvents are removed in vacuo and the residue chromatographed on silica gel with methanol-chloroform as eluent, to isolate 2',3'-O-isopropylidene-uridine 5'-monophosphate (2-fluoro-4-nitrobenzyl)ester. This compound is treated with methanolic HCl 20 minutes at 28 C., and the solvent removed in vacuo to afford the title compound.

References: [1]Patent: US2003/8834,2003,A1 .

3
[ 403-24-7 ]
[ 660432-43-9 ]

Yield	Reaction Conditions	Operation in experiment
		43.3 g of 2-fluoro-4-nitrobenzoic acid was dissolved in 600 ml of dimethylformamide, and 1,1'-carbodiimide was added to it, and stirred at room temperature for 2 hours. 11.1 g of sodium borohydride was added thereto, and further stirred for 30 minutes. Aqueous saturated ammonium chloride solution was added to it, 800 ml of water was added thereto, extracted wit 1.2 liters of ethyl acetate, and the organic layer was washed with saturated saline water. The solvent was evaporated away under reduced pressure, the residue was again diluted with ethyl acetate, and the organic layer was washed with water and saturated saline water. This was dried with anhydrous sodium sulfate, and the solvent was evaporated away to obtain 32.7 g of a brown oil. The obtained oil was dissolved in 200 ml of dimethyl sulfoxide and 60 ml of triethylamine, and 88.7 g of sulfur trioxide/pyridine complex was gradually added to it, and stirred at room temperature for 2 hours. This was diluted with ethyl acetate, and the organic layer was washed with water, aqueous 0.1 N hydrochloric acid solution and saturated saline water. The solvent was evaporated away under reduced pressure, and the residue was purified through silica gel column chromatography (developing solvent: hexane/ethyl acetate) and through crystallization (methanol/diethyl ether) to obtain 14.0 g of the entitled compound as an orange solid.
	With lithium aluminium tetrahydride; In diethyl ether; at 0℃; for 0.75h;Reflux;	General procedure: To a stirred suspension of LiAlH4 (3.0mmol) in ether was added dropwise a solution of 21 in ether at 0C over 15min. The mixture was refluxed for 30min, then the reaction cooled to 0C and quenched with 1N HCl. The precipitate was filtered off and washed with ether. The combined filtrate was dried over MgSO4, filtered and concentrated in vacuo. The residue was puried by column chromatography on silica gel to afford the desired product.

References: [1]Patent: EP1810969,2007,A1 .Location in patent: Page/Page column 74.
[2]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3986 - 3991.
[3]Patent: WO2013/68467,2013,A1 .
[4]European Journal of Medicinal Chemistry,2019,vol. 182.
[5]Journal of Medicinal Chemistry,2019.

5
[ 127-88-8 ]
[ 660432-43-9 ]
C₁₁H₁₃Cl₃FN₂O₄P [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3986 - 3991.

6
[ 660432-43-9 ]
[ 1225287-23-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3986 - 3991.

7
C₁₃H₇FN₄O₄ [ No CAS ]
[ 660432-43-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3986 - 3991.

8
[ 660432-43-9 ]
[ 98-59-9 ]
[ 1412457-41-0 ]

Yield	Reaction Conditions	Operation in experiment
39.2%	With sodium hydroxide; In tetrahydrofuran; at 5 - 20℃; for 4h;	To a mixture of 4-nitrobenzyl alcohol or <strong>[660432-43-9]4-nitro-2-fluorobenzyl alcohol</strong> (1.1 eq) in THF and aq. NaOH solution (5 M, 1.5 eq), 4-methylbenzenesulfonyl chloride (1.0 eq) in THF was added dropwise over 1 h at 5 ºC. The reaction was stirred at r.t. for another 3 h. The precipitate was filtered, washed thoroughly with water, dried, and then recrystallized from methanol to give the desired tosylate. 4-Nitro-2-fluorobenzyl tosylate: 41.0 mg (39.2% yield) was obtained from 55 mg of <strong>[660432-43-9]4-nitro-2-fluorobenzyl alcohol</strong>. LC-MS (ESI+, m/z): 325.6 [M+H]+

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6583 - 6586.

9
[ 660432-43-9 ]
C₂₃H₃₂F₃N₃O₈ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6583 - 6586.

10
[ 660432-43-9 ]
[ 1412457-34-1 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6583 - 6586.

11
[ 660432-43-9 ]
[ 1412457-36-3 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6583 - 6586.

12
[ 660432-43-9 ]
[ 1412457-40-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6583 - 6586.

13
[ 660432-43-9 ]
1,1'-carbonyldiimidazole [ No CAS ]
4-nitro-2-fluorobenzyloxycarbonyl imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90.6%	In tetrahydrofuran; at 20℃; for 2h;	Carbonyldiimidazole (CDI, 1.1 eq) was added to a solution of 4-nitrobenzyl alcohol or <strong>[660432-43-9]4-nitro-2-fluorobenzyl alcohol</strong> (1.0 eq) in THF (10 mL), and the mixture was stirred at r.t. for 2 h before quenching with cold H2O (10 mL). After the solvent was removed, the residue was extracted with CH2Cl2 (3×10 mL) and the combined organic layer was washed with H2O and brine, dried over MgSO4, concentrated in vacuo to afford the desired 4-nitrobenzyloxycarbonyl imidazole as a colorless solid. 4-Nitro-2-fluorobenzyloxycarbonyl imidazole: 421 mg (90.6% yield) was obtained from 300 mg of <strong>[660432-43-9]4-nitro-2-fluorobenzyl alcohol</strong>. LC-MS (ESI+, m/z): 266.0 [M+H]+

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6583 - 6586.

14
[ 392-09-6 ]
[ 660432-43-9 ]

Yield	Reaction Conditions	Operation in experiment
94%	With methanol; sodium tetrahydroborate; at 23℃; for 4h;	Step 1 : To a stirred solution of methyl 2-fluoro-4-nitrobenzoate (10.0 g, 49.7 mmol, 1 eq.) in methanol (100 mL) was added sodium borohydride (9.40 g, 248.7 mmol, 5 eq.) at RT and stirred for 4h. The methanol was evaporated and the residue was diluted with ethyl acetate (50 mL x 2) washed with water (50 mL) and brine (50 mL). The ethyl acetate layer was dried over Na2S04, evaporated under vacuum to get (2-fluoro-4-nitrophenyl)methanol (8 g, 94%, off-white solid; TLC system: EtOAc/PE (3:7), Rf: 0.30).
94%	With methanol; sodium tetrahydroborate; at 23℃; for 4h;	Step 1 : To a stirred solution of methyl 2-fluoro-4-nitrobenzoate (10.0 g, 49.7 mmol, 1 eq.) in methanol (100 mL) was added sodium borohydride (9.40 g, 248.7 mmol, 5 eq.) at RT and stirred for 4h. The methanol was evaporated and the residue was diluted with ethyl acetate (50 mL x 2) washed with water (50 mL) and brine (50 mL). The ethyl acetate layer was dried over Na2SO4, evaporated under vacuum to get (2-fluoro-4-nitrophenyl)methanol (8 g, 94%, off-white solid; TLC system: EtOAc/PE (3:7), Rf: 0.30).
3.6 g	With methanol; sodium tetrahydroborate; at 20℃; for 4.5h;	Into a 500-mL round-bottom flask, was placed methyl 2-fluoro-4-nitrobenzoate (10 g, 50.2 mmol) in methanol (100 mL). This was followed by the addition of NaBH4 (9.5 g, 251 mmol) in portions over 30 mm. The resulting solution was stirred for 4 h at RT. The resulting solution was diluted with 400 mL of ethyl acetate. The resulting mixture was washed with 200 mL ofwater and 200 mL of brine. The organic layer was dried over anhydrous sodium sulfate andthen concentrated. This resulted in 3.6 g of the title compound as an off white solid. MS-ESI:172 (M+1).

References: [1]Patent: WO2013/68461,2013,A1 .Location in patent: Page/Page column 91; 124; 126.
[2]Patent: WO2013/68467,2013,A1 .Location in patent: Page/Page column 65; 66.
[3]Journal of Medicinal Chemistry,2019.
[4]Patent: WO2019/23145,2019,A1 .Location in patent: Page/Page column 436; 437.

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[ 660432-43-9 ]
[ 1402581-51-4 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402581-52-5 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402581-53-6 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402581-54-7 ]

References: [1]Patent: WO2013/68461,2013,A1 .

19
[ 660432-43-9 ]
[ 1402581-55-8 ]

References: [1]Patent: WO2013/68461,2013,A1 .

20
[ 660432-43-9 ]
[ 1402581-58-1 ]

References: [1]Patent: WO2013/68461,2013,A1 .

21
[ 660432-43-9 ]
[ 840501-15-7 ]

Yield	Reaction Conditions	Operation in experiment
48%	With palladium 10% on activated carbon; hydrogen; In ethyl acetate; at 23℃; for 6h;	Step 2: To a stirred solution of <strong>[660432-43-9](2-fluoro-4-nitrophenyl)methanol</strong> (3.0 g, 1 .0 eq.) in EtOAc (30 mL) was added 10% Pd-C and the reaction mixture was stirred under H2 gas balloon at RT for 6 h. The reaction mixture was passed through a celite pad and the solvent evaporated. The residue was purified by neutral alumina column using PE/EtOAc (3:2) as eluent to get (4-amino-2-fluorophenyl)methanol (1 .1 g, 48%) as a solid; TLC system: EtOAc/PE (1 :1 ), Rf: 0.3).
48%	With palladium 10% on activated carbon; hydrogen; In ethyl acetate; at 23℃; for 6h;	Step 2: To a stirred solution of <strong>[660432-43-9](2-fluoro-4-nitrophenyl)methanol</strong> (3.0 g, 1 .0 eq.) in EtOAc (30 mL) was added 10% Pd-C and the reaction mixture was stirred under H2 gas balloon at RT for 6 h. The reaction mixture was passed through a celite pad and the solvent evaporated. The residue was purified by neutral alumina column using PE/EtOAc (3:2) as eluent to get (4-amino-2-fluorophenyl)methanol (1 .1 g, 48%) as a solid; TLC system: EtOAc/PE (1 :1 ), Rf: 0.3).
	With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; methanol; at 20℃; for 2h;	General procedure: To a solution of nitro compound (1.0mmol) in MeOH/THF (1:1) was added 10% Pd/C and charged with hydrogen gas. The mixture was stirred for 2hat room temperature. After completion, the mixture was filtered through Celite and the filtrate was concentrated in vacuo. The residue was puried by column chromatography on silica gel to afford the desired product.

References: [1]Journal of Medicinal Chemistry,2019.
[2]Patent: WO2013/68461,2013,A1 .Location in patent: Page/Page column 91.
[3]Patent: WO2013/68467,2013,A1 .Location in patent: Page/Page column 65; 66.
[4]European Journal of Medicinal Chemistry,2019,vol. 182.

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[ 660432-43-9 ]
[ 1402585-33-4 ]

References: [1]Patent: WO2013/68461,2013,A1 .
[2]Patent: WO2013/68467,2013,A1 .
[3]European Journal of Medicinal Chemistry,2019,vol. 182.
[4]Journal of Medicinal Chemistry,2019.

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[ 660432-43-9 ]
[ 1402585-34-5 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402585-75-4 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 127349-56-8 ]

Yield	Reaction Conditions	Operation in experiment
85%	With N-Bromosuccinimide; triphenylphosphine; In dichloromethane; at 0 - 23℃; for 2h;	Step 2: To a cooled (0 C) and stirred solution of DCM (100 mL) containing <strong>[660432-43-9](2-fluoro-4-nitrophenyl)methanol</strong> (9 g, 52.6 mmol, 1 eq), triphenylphosphine (16.5 g, 63.1 mmol, 1 .2 eq) was added followed by addition of NBS (1 1 .24 g, 63.1 mmol, 1 .2 eq), the mixture was allowed to warm to RT and stirred for 2 h. The DCM was evaporated under reduced pressure and the residue was purified by CC using PE/EtOAc (9:1 ) as eluent to get l -(bromomethyl)-2-fluoro-4-nitrobenzene (10.50 g, 85%; TLC system: PE/EtOAc (7:3), Rf: 0.6).

References: [1]Patent: WO2013/68461,2013,A1 .Location in patent: Page/Page column 124; 125; 126.

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[ 660432-43-9 ]
[ 1402585-72-1 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402585-73-2 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
2-(4-(benzoyloxyamino)-2-fluorobenzyloxy)ethanol [ No CAS ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1339704-97-0 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
O-benzoyl-N-(3-fluoro-4-((2-methoxyethoxy)methyl)phenyl)hydroxylamine [ No CAS ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402585-82-3 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402581-32-1 ]

References: [1]Patent: WO2013/68461,2013,A1 .
[2]Patent: WO2013/68467,2013,A1 .

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[ 1402581-33-2 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402581-34-3 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402581-35-4 ]

References: [1]Patent: WO2013/68461,2013,A1 .

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[ 660432-43-9 ]
[ 1402581-36-5 ]

References: [1]Patent: WO2013/68461,2013,A1 .

37
[ 660432-43-9 ]
[ 1402582-07-3 ]

References: [1]Patent: WO2013/68467,2013,A1 .

38
[ 660432-43-9 ]
5-amino-1-(5-nitro-2-((tetrahydro-2H-pyran-2-yloxy)methyl)phenyl)-3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxamide [ No CAS ]

References: [1]Patent: WO2014/173289,2014,A1 .
[2]Patent: TWI602818,2017,B .

39
[ 660432-43-9 ]
5-amino-1-(2-(hydroxymethyl)-5-nitrophenyl)-3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxamide [ No CAS ]

References: [1]Patent: WO2014/173289,2014,A1 .
[2]Patent: TWI602818,2017,B .

40
[ 660432-43-9 ]
5‐amino‐1‐(2‐formyl‐5‐nitrophenyl)‐3‐(4‐phenoxyphenyl)‐1H‐pyrazole‐4‐carboxamide [ No CAS ]

References: [1]Patent: WO2014/173289,2014,A1 .
[2]Patent: TWI602818,2017,B .

41
[ 660432-43-9 ]
8‐nitro‐2‐(4‐phenoxyphenyl)pyrazolo[1,5‐a]quinazoline‐3‐carboxamide [ No CAS ]

References: [1]Patent: WO2014/173289,2014,A1 .
[2]Patent: TWI602818,2017,B .

42
[ 660432-43-9 ]
8-nitro-2-(4-phenoxyphenyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide [ No CAS ]

References: [1]Patent: WO2014/173289,2014,A1 .
[2]Patent: TWI602818,2017,B .

43
[ 660432-43-9 ]
8‐amino‐2‐(4‐phenoxyphenyl)pyrazolo[1,5‐a]quinazoline‐3‐carboxamide [ No CAS ]
8‐amino‐2‐(4‐phenoxyphenyl)‐4H,5H‐pyrazolo[1,5‐a]quinazoline‐3‐carboxamide [ No CAS ]

References: [1]Patent: WO2014/173289,2014,A1 .
[2]Patent: TWI602818,2017,B .

44
[ 660432-43-9 ]
8‐amino‐2‐(4‐phenoxyphenyl)‐4H,5H‐pyrazolo[1,5‐a]quinazoline‐3‐carboxamide [ No CAS ]

References: [1]Patent: WO2014/173289,2014,A1 .
[2]Patent: TWI602818,2017,B .

45
[ 110-87-2 ]
[ 660432-43-9 ]
2-(2-fluoro-4-nitrobenzyloxy)-tetrahydro-2H-pyran [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With toluene-4-sulfonic acid; In dichloromethane; at 20℃; for 16h;	[0484] To a solution of <strong>[660432-43-9](2-fluoro-4-nitrophenyl)methanol</strong> (755 mg, 4.42 mmol) in 10 mL ofDCM was added TsOH (100 mg, 0.13 mmol) and DHP (408 mg, 4.86 mmol). After stirring atRT for 16 hr, the mixture was concentrated. The residue was partitioned between 100 mL of EAand 100 mL of brine. The combined organic layers were washed with brine (100 mL x 2), driedover Na2S04, concentrated and purified by chromatography column on silica gel (elution withPE/EA) to afford 900 mg (80%) of 2-(2-fluoro-4-nitrobenzyloxy)-tetrahydro-2H-pyran as acolorless oil. 1H NMR (400 MHz, DMSO-d6) 8 8.34 (dd, J = 3.0, 6.2 Hz, IH), 8.26-8.30 (m,IH), 7.53 (t, J = 9.2 Hz, IH), 4.82-4.76 (m, 2H), 4.62 (d, J = 12.0 Hz, IH), 3.80-3.74 (m, IH),3.52-3.47 (m, IH), 1.76-1.64 (m, 2H) and 1.58-1.45 (m, 4H).
80%	With toluene-4-sulfonic acid; In dichloromethane; at 20℃; for 16h;	To a solution of <strong>[660432-43-9](2-fluoro-4-nitrophenyl)methanol</strong> (755 mg, 4.42 mmol) in DCM (10 mL),Added to TsOH (100 mg, 0.13 mmol)And DHP (408 mg, 4.86 mmol).After stirring at room temperature for 16 hours, the mixture was concentrated.The residue was partitioned between EA (100 mL) and saturated brine (100 mL).The organic phases were combined, washed with saturated brine (100 mL×2), dried over Na 2 SO 4 , concentrated, and purified on a tannin extract column (PE/EA elution).2-(2-Fluoro-4-nitrobenzyloxy)-tetrahydro-2H-pyran (900 mg, 80%) was obtained as a colorless oil.

References: [1]Patent: WO2014/173289,2014,A1 .Location in patent: Paragraph 0479; 0483; 0484.
[2]Patent: TWI602818,2017,B .Location in patent: Paragraph 0483; 0484.

46
[ 157701-72-9 ]
[ 660432-43-9 ]

Yield	Reaction Conditions	Operation in experiment
99%	With sodium tetrahydroborate; In methanol; at 20℃; for 0.25h;	To a solution of 2-fluoro-4-nitrobenzaldehyde (1.0 g, 5.92 mmol) in CH3OH (10 mL),NaBH4 (814 mg, 22 mmol) was added.After stirring at room temperature for 15 minutes, the mixture was concentrated.The residue was partitioned between EA (100 mL) and saturated brine (100 mL). The combined organic phases were washed with saturated brine (100 mL x 2) and dried over Na2SO4.Concentrate to give a red solid (2-fluoro-4-nitrophenyl)methanol (1.0 g, 99%).
1 g	With sodium tetrahydroborate; In methanol; at 20℃; for 0.25h;	[0482] To a solution of 2-fluoro-4-nitrobenzaldehyde (1.0 g, 5.92 mmol) in CH30H (10 mL)was added NaBH4 (814 mg, 22 mmol). After stirring at RT for 15 min, the mixture wasconcentrated. The residue was partitioned between 100 mL of EA and 100 mL of brine. Thecombined organic layers were washed with brine (100 mL x 2), dried over Na2S04, andconcentrated to afford 1.0 g of (2-fluoro-4-nitrophenyl) methanol (99%) as a red solid. MS (ESI)m/e [M+It 172.0.

References: [1]Patent: TWI602818,2017,B .Location in patent: Paragraph 0481; 0482.
[2]Patent: WO2014/173289,2014,A1 .Location in patent: Paragraph 0479; 0481; 0482.

47
[ 660432-43-9 ]
[ 74-88-4 ]
2-fluoro-1-(methoxymethyl)-4-nitrobenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.76 g	With caesium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; for 18h;	Reference Example 8: Synthesis of 3-fluoro-4-(methoxymethyl)aniline 5.71 g of cesium carbonate and 3.64 mL iodomethane were added to a mixture solution of 1.0 g of <strong>[660432-43-9](2-fluoro-4-nitrophenyl)methanol</strong> in 20 mL of THF and DMF (1:1), and the mixture was stirred for 18 hours. The resulting mixture was dissolved in ethyl acetate, washed with water, and dried over anhydrous magnesium sulfate, followed by filtration and concentration. The obtained residue was purified by silica gel column chromatography (hexane-ethyl acetate), and the reaction mixture was concentrated, thereby obtaining 0.76 g of 2-fluoro-1-(methoxymethyl)-4-nitrobenzene. Subsequently, 0.76 g of 2-fluoro-1-(methoxymethyl)-4-nitrobenzene was dissolved in 20 mL of ethanol, and 400 mg of palladium/carbon (palladium 10%) was added thereto, followed by stirring in a hydrogen atmosphere for 18 hours. The insoluble matter was filtered, and the filtrate was concentrated. The obtained residue was concentrated, thereby obtaining 567 mg of the title compound. Physical Properties: m/z [M+H]+ 156.0.
2.1 g	With potassium hydroxide; In dimethyl sulfoxide; at 20℃;	Into a 50-mL round-bottom flask, was placed <strong>[660432-43-9](2-fluoro-4-nitrophenyl)methanol</strong> (3.6 g, 21.0mmol) in DMSO (10 mL). To the stirred solution was added KOH (4.72 g, 84.2 mmol) inportions and Mel (11.9 g, 84.1 mmol) dropwise at RT. The resulting solution was stirred for overnight at RT. The reaction was then quenched by the addition of water. The resulting solution was extracted with 200 mL of dichloromethane. The organic layers were combined and washed with 200 mL of brine. Then the organic layer was dried over anhydrous sodiumsulfate and concentrated. The residue was eluted from silica gel with ethyl acetate/petroleum ether (1:1) to give the title compound as 2.1 g yellow solid. MS-ESI: 186 (M+1).

References: [1]Patent: US2018/9818,2018,A1 .Location in patent: Paragraph 1339-1341.
[2]Patent: WO2019/23145,2019,A1 .Location in patent: Page/Page column 436; 437.

48
[ 660432-43-9 ]
3-fluoro-4-(methoxymethyl)aniline [ No CAS ]

References: [1]Patent: WO2019/23145,2019,A1 .

49
[ 660432-43-9 ]
2,6-dibromo-3-fluoro-4-(methoxymethyl)aniline [ No CAS ]

References: [1]Patent: WO2019/23145,2019,A1 .

50
[ 660432-43-9 ]
3-fluoro-4-(methoxymethyl)-2,6-di(prop-1-en-2-yl)aniline [ No CAS ]

References: [1]Patent: WO2019/23145,2019,A1 .

51
[ 660432-43-9 ]
3-fluoro-2,6-diisopropyl-4-(methoxymethyl)aniline [ No CAS ]

References: [1]Patent: WO2019/23145,2019,A1 .

52
[ 660432-43-9 ]
2-bromo-4-fluoro-1,3-diisopropyl-5-(methoxymethyl)benzene [ No CAS ]

References: [1]Patent: WO2019/23145,2019,A1 .

53
[ 660432-43-9 ]
tert-butyl 2-(3-fluoro-2,6-diisopropyl-4-(methoxymethyl)phenyl)acetate [ No CAS ]

References: [1]Patent: WO2019/23145,2019,A1 .

54
[ 660432-43-9 ]
2-(3-fluoro-2,6-diisopropyl-4-(methoxymethyl)phenyl)acetic acid [ No CAS ]

References: [1]Patent: WO2019/23145,2019,A1 .

Historical Records

Technical Information

• Alkyl Halide Occurrence • Appel Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation • Vilsmeier-Haack Reaction

Related Functional Groups of
[ 660432-43-9 ]

Fluorinated Building Blocks

A142266 [63878-73-9]

(2-Fluoro-5-nitrophenyl)methanol

Similarity: 0.98

A163600 [455-88-9]

1-Fluoro-2-methyl-4-nitrobenzene

Similarity: 0.88

A324762 [20274-69-5]

4-Fluoro-3-nitrobenzyl alcohol

Similarity: 0.85

A132644 [170572-48-2]

1,3-Difluoro-2-methyl-5-nitrobenzene

Similarity: 0.85

A187625 [1736-85-2]

2-Fluoro-1,3-dimethyl-5-nitrobenzene

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Aryls

A142266 [63878-73-9]

(2-Fluoro-5-nitrophenyl)methanol

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A163600 [455-88-9]

1-Fluoro-2-methyl-4-nitrobenzene

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A324762 [20274-69-5]

4-Fluoro-3-nitrobenzyl alcohol

Similarity: 0.85

A132644 [170572-48-2]

1,3-Difluoro-2-methyl-5-nitrobenzene

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A187625 [1736-85-2]

2-Fluoro-1,3-dimethyl-5-nitrobenzene

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Alcohols

A142266 [63878-73-9]

(2-Fluoro-5-nitrophenyl)methanol

Similarity: 0.98

A324762 [20274-69-5]

4-Fluoro-3-nitrobenzyl alcohol

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A151196 [946126-95-0]

(2-Fluoro-3-nitrophenyl)methanol

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A153123 [1613329-94-4]

(6-Fluoro-2-methyl-3-nitrophenyl)methanol

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A166916 [1123172-89-3]

(3,5-Difluoro-4-nitrophenyl)methanol

Similarity: 0.78

Nitroes

A142266 [63878-73-9]

(2-Fluoro-5-nitrophenyl)methanol

Similarity: 0.98

A163600 [455-88-9]

1-Fluoro-2-methyl-4-nitrobenzene

Similarity: 0.88

A324762 [20274-69-5]

4-Fluoro-3-nitrobenzyl alcohol

Similarity: 0.85

A132644 [170572-48-2]

1,3-Difluoro-2-methyl-5-nitrobenzene

Similarity: 0.85

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2-Fluoro-1,3-dimethyl-5-nitrobenzene

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Precautionary Statements-General
Code	Phrase
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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P231	Handle under inert gas.
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P234	Keep only in original container.
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P285	In case of inadequate ventilation wear respiratory protection.
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P320
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P321
P322
P330	Rinse mouth.
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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Disposal
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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H228	Flammable solid
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H336	May cause drowsiness or dizziness
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H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 660432-43-9

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CAS No.: 660432-43-9

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CAS No.: 660432-43-9

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CAS No.: 660432-43-9

Alternative Products

Product Details of [ 660432-43-9 ]

Safety of [ 660432-43-9 ]

Computational Chemistry of [ 660432-43-9 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 660432-43-9 ]

[ 660432-43-9 ] Synthesis Path-Downstream 1~54

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 660432-43-9 ]

Fluorinated Building Blocks

Aryls

Alcohols

Nitroes

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Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

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Related Functional Groups of
[ 660432-43-9 ]