3279-95-6|2-(Aminooxy)ethanol| Ambeed

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Structure of 2-(Aminooxy)ethanol
CAS No.: 3279-95-6

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Quality Control of [ 3279-95-6 ] Purity: 98% SDS Specification

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Product Details of [ 3279-95-6 ]

CAS No. :	3279-95-6
Formula :	C₂H₇NO₂
M.W :	77.08
SMILES Code :	NOCCO
MDL No. :	MFCD00517034
InChI Key :	WWWTWPXKLJTKPM-UHFFFAOYSA-N
Pubchem ID :	3014186

Safety of [ 3279-95-6 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225
Precautionary Statements:	P210-P403+P235
Class:	3
UN#:	1993
Packing Group:	Ⅲ

Computational Chemistry of [ 3279-95-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	5
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	16.68
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	55.48 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.57
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	-1.35
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	-1.13
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.	-1.22
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	-1.05
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	-0.84

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	0.66
Solubility	356.0 mg/ml ; 4.62 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Highly soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	0.68
Solubility	373.0 mg/ml ; 4.84 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	0.63
Solubility	329.0 mg/ml ; 4.27 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	No
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.	-7.73 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	2.0
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)	2.04

Application In Synthesis of [ 3279-95-6 ]

* 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 [ 3279-95-6 ]

[ 3279-95-6 ] Synthesis Path-Downstream 1~41

1
[ 50-00-0 ]
[ 3279-95-6 ]
[ 3279-96-7 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

2
[ 50-00-0 ]
[ 3279-95-6 ]
[ 54722-79-1 ]

Yield	Reaction Conditions	Operation in experiment
97%	In ethanol; for 18h;Reflux;	A mixture of 2-(aminooxy)ethanol (3.16 g, 41.0 mmol) and paraformaldehyde (1.23 g, 41.0 mmol) in EtOH (50 ml_) was heated under reflux for 18 h. The solvent was removed under reduced pressure to afford the subtitle compound formaldehyde 0-(2-hydroxyethyl) oxime as a colourless oil (3.56 g, 97%); 1 H NMR delta: 3.57 (2H, q), 4.05-3.96 (2H, m), 4.67 (1 H, t), 6.57 (1 H, d), 7.05 (1 H, d).

References: [1]Patent: WO2017/109513,2017,A1 .Location in patent: Page/Page column 42-43.
[2]Journal of the Chemical Society. Perkin transactions II,1974,p. 1561 - 1563.

3
[ 32380-69-1 ]
[ 3279-95-6 ]

Yield	Reaction Conditions	Operation in experiment
78%	With hydrazine; In methanol; at 70℃; for 1.5h;	13b. 2-(Aminooxy)ethan-l-olH2N. / LambdaDHA solution of the product of Example 13a (15.57 g, 75.2 mmol) and hydrazine hydrate (5.4 mL, 0.11 mol) in methanol (150 mL) were heated to 70 C for 1.5 hours. After cooling to room temperature, CHCl3 (100 mL) was added to the reaction mixture. The resulting slurry was filtered and washed with CHCl3 (100 mL x 2). The filtrate was concentrated and the residue was distilled under vacuum (0.025 mmHg) at 75 to 80 C to give a colorless oil (4.54 g, 78% yield); 1H NMR (300 MHz, CDCl3) delta 3.78 (s, 4H); 13C NMR (75 MHz, CDCl3) delta 76.3, 60.7.
73%	With methylhydrazine; In dichloromethane; at 20℃;	2 was obtained flask 5L in step 4 (2-hydroxy - ethoxy) - isoindole-1,3-dione (555 g, 2.679 mol) was added, dissolved under stirring in methylene chloride (2.0 L), while the reaction vessel was cooled in an ice bath, methyl hydrazine (142 mL, 2.68 mol) the inner temperature was added dropwise so as not to exceed 20 C. With the progress of the reaction, a white insoluble matter has emerged. After completion of the dropwise addition, the mixture was stirred under about 15 minutes the ice bath, the precipitated insoluble substance was filtered off through a glass filter, washed white insolubles on the filter with dichloromethane (2 x 400 mL), the filtrate and washings was combined evaporated under reduced pressure. The yellow oily residue (230g) was distilled under reduced pressure (51~54 C / 2 mmHg), the objective compound as unemployed transparent liquid 2-aminooxyethanol (162g, 73%).
28%	With hydrazine hydrate; In methanol; at 70℃; for 1.5h;	To a stirred solution of Compound 172 (29.0 g, 139.97 mmol) in MeOH (300 mL) was added hydrazine hydrate (9.63 mL, 195.96 mmol) at room temperature. The resultant solution was stirred at 70 C for 1.5 hours. The reaction mixture was cooled to room temperature and diluted with CHCI3(1 x 300 mL). The resultant slurry was filtered through Buchner funnel and washed with CHCI3(2 x 300 mL). The filtrate was concentrated, and the residue was distilled under vacuum (0.025 mmHg) at 75-80 C to give the desired alcohol, 2-(aminooxy)ethan-1-ol (Compound 173, 3.0 g,28 %), as a colorless oil.

With hydrazine hydrate; In methanol; for 2h;Reflux;

Hydrazine monohydrate (3.96 mg, 0.124 mmol) was added to a solution of 2-(2- hydroxyethoxy)isoindoline-1 ,3-dione (produced with a similar procedure for intermediate B) (25.6 mg, 0.124 mmol) in 5 ml_ of MeOH. The solution was heated at reflux for 2 h and then cooled to rt. White precipitate was filtered off and 1 -(3-(quinolin-6-ylmethyl)- [1 ,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone (41.2) (15 mg, 0.049 mmol) was added. The pH value of the solution was adjusted to 5-6 with 1 N HCI solution. The reaction solution was then stirred at rt for 2 h. Solvent was evaporated and the crude was purified by HPLC (acidic with 0.05% TFA) to give 8 mg (44.5%) of the title compound as a white TFA salt. 1H-NMR (400MHz, MeOH-Cf4) delta ppm 9.09 (s, 1 H), 8.93 (d, 1 H), 8.27 (s, 1 H), 8.16 (m, 3H), 7.98 (d, 1 H), 7.93 (m, 1 H), 4.92 (s, 2H), 4.38 (t, 2H), 3.86 (t, 2H), 2.34 (s, 3H). LC-MS (method B): [MH]+ =363.1 , tR = 2.31 min.

References: [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 2829 - 2832.
[2]Journal of Medicinal Chemistry,2007,vol. 50,p. 6367 - 6382.
[3]Patent: WO2006/99416,2006,A1 .Location in patent: Page/Page column 84.
[4]Patent: JP2016/34901,2016,A .Location in patent: Paragraph 0039; 0055; 0056.
[5]Patent: WO2019/195751,2019,A1 .Location in patent: Page/Page column 240; 241.
[6]Pharmazie,1970,vol. 25,p. 400 - 403.
[7]Journal of Medicinal Chemistry,1970,vol. 13,p. 60 - 63.
[8]Patent: WO2011/20861,2011,A1 .Location in patent: Page/Page column 109.
[9]Journal of Organic Chemistry,2019,vol. 84,p. 14854 - 14860.

4
[ 83495-51-6 ]
[ 3279-95-6 ]

References: [1]Journal of medicinal and pharmaceutical chemistry,1962,vol. 5,p. 464 - 477.

5
[ 23156-61-8 ]
[ 3279-95-6 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1969,vol. 5,p. 233 - 236.
Zhurnal Organicheskoi Khimii,1969,vol. 5,p. 244 - 247.

6
[ 3279-95-6 ]
[ 917-61-3 ]
[ 88497-05-6 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

7
[ 3279-95-6 ]
[ 917-61-3 ]
[ 89123-34-2 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

8
[ 3279-95-6 ]
[ 13292-22-3 ]
[ 38128-93-7 ]

References: [1]Journal of Medicinal Chemistry,1974,vol. 17,p. 396 - 403.

9
[ 3279-94-5 ]
[ 3279-95-6 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

10
[ 3279-95-6 ]
[ 102-92-1 ]
[ 88827-92-3 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

11
[ 3279-95-6 ]
[ 555-16-8 ]
[ 32380-77-1 ]

References: [1]Pharmazie,1970,vol. 25,p. 400 - 403.

12
[ 3279-95-6 ]
[ 98-88-4 ]
[ 94165-26-1 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

13
[ 3279-95-6 ]
[ 103-71-9 ]
[ 93312-14-2 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

14
[ 3279-95-6 ]
[ 123-38-6 ]
[ 90205-82-6 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 358 - 370.

15
[ 502-49-8 ]
[ 3279-95-6 ]
[ 105983-43-5 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 2829 - 2832.
[2]Journal of the Chemical Society. Chemical communications,1986,p. 903 - 904.

16
[ 123-19-3 ]
[ 3279-95-6 ]
[ 105983-44-6 ]

References: [1]Journal of the Chemical Society. Chemical communications,1986,p. 903 - 904.

17
[ 3279-95-6 ]
[ 521-18-6 ]
[ 130132-45-5 ]

References: [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 1091 - 1093.

18
[ 3279-95-6 ]
[ 108-94-1 ]
[ 50553-03-2 ]

References: [1]Journal of the Chemical Society. Chemical communications,1986,p. 903 - 904.

19
[ 3279-95-6 ]
[ 98-86-2 ]
[ 83495-90-3 ]

References: [1]Journal of the Chemical Society. Chemical communications,1986,p. 903 - 904.

20
[ 3279-95-6 ]
[ 74-88-4 ]
[ 3279-96-7 ]

References: [1]Canadian Journal of Chemistry,1989,vol. 67,p. 2218 - 2221.

21
[ 3279-95-6 ]
[ 502-42-1 ]
[ 105983-42-4 ]

References: [1]Journal of the Chemical Society. Chemical communications,1986,p. 903 - 904.

22
[ 3279-95-6 ]
(R)-2-((E)-(1R,9S,12S,14S,15R,19S,21S,22R,23S,25R)-15-Ethyl-1,14-dihydroxy-21,23-dimethoxy-17,19,25-trimethyl-2,3,10-trioxo-11,26-dioxa-4-aza-tricyclo[20.3.1.0^4,9]hexacos-16-en-12-yl)-propionaldehyde [ No CAS ]
(S)-2-((E)-(1R,9S,12S,14S,15R,19S,21S,22R,23S,25R)-15-Ethyl-1,14-dihydroxy-21,23-dimethoxy-17,19,25-trimethyl-2,3,10-trioxo-11,26-dioxa-4-aza-tricyclo[20.3.1.0^4,9]hexacos-16-en-12-yl)-propionaldehyde O-(2-hydroxy-ethyl)-oxime [ No CAS ]
(S)-2-((E)-(1R,9S,12S,14S,15R,19S,21S,22R,23S,25R)-15-Ethyl-1,14-dihydroxy-21,23-dimethoxy-17,19,25-trimethyl-2,3,10-trioxo-11,26-dioxa-4-aza-tricyclo[20.3.1.0^4,9]hexacos-16-en-12-yl)-propionaldehyde O-benzyl-oxime [ No CAS ]

References: [1]Tetrahedron Letters,1995,vol. 36,p. 7635 - 7638.

23
[ 3279-95-6 ]
[ 104-88-1 ]
[ 63564-40-9 ]
[ 63564-39-6 ]

References: [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 1199 - 1206.

24
[ 3279-95-6 ]
[ 104-88-1 ]
[ 63564-39-6 ]

References: [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 1199 - 1206.

27
[ 504435-90-9 ]
[ 32380-69-1 ]
[ 3279-95-6 ]
N-[5(S)-3-[3-fluoro-4-[(1α,5α,6α)-6-[(2-hydroxyethoxy) iminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxooxazolidin-5-ylmethyl]acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		The title compound N-[5(S)-3-[3-fluoro-4-[(1alpha,5alpha,6alpha)-6-[(2-hydroxyethoxy) iminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxooxazolidin-5-ylmethyl]acetamide (149 mg) was prepared from N-[5(S)-3-[3-fluoro-4-[(1alpha,5alpha,6alpha)-6-formyl-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxooxazolidin-5-ylmethyl]acetamide (150 mg) and crude <strong>[3279-95-6]O-(2-hydroxyethyl)hydroxylamine</strong> (prepared from N-(2-hydroxyethoxy)phthalimide (414 mg)) in the same manner as described for EXAMPLE 66. MS (EI+) m/z: 420 (M+).

References: [1]Patent: US2003/125367,2003,A1 .

28
[ 3279-95-6 ]
[ 60058-44-8 ]
(E,E)-17β-[3-[(2-hydroxyethoxy)imino]-1-propenyl]-5β-androstane-3β,14β-diol [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2332 - 2349.

29
[ 3279-95-6 ]
[ 178692-06-3 ]
(E,E)-17β-[3-(2-hydroxyethoxy)imino-2-methyl-1-propenyl]-5β-androstane-3β,14β-diol [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2332 - 2349.

30
[ 3279-95-6 ]
[ 329015-72-7 ]
[ 329015-74-9 ]

References: [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 619 - 626.

31
[ 3279-95-6 ]
[ 329015-71-6 ]
[ 329015-73-8 ]

References: [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 619 - 626.

32
[ 3279-95-6 ]
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-Dibenzyl-3,9,15,21-tetraisobutyl-4,10,12,16,22,24-hexamethyl-23-thioxo-1,7,13,19-tetraoxa-4,10,16,22-tetraaza-cyclotetracosane-2,5,8,11,14,17,20-heptaone [ No CAS ]
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-Dibenzyl-3,9,15,21-tetraisobutyl-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetraaza-cyclotetracosan-2,5,8,11,14,17,20,23-octaone 11-[O-(2-hydroxy-ethyl)-oxime] [ No CAS ]

References: [1]Pest Management Science,2002,vol. 58,p. 1205 - 1215.

33
[ 3279-95-6 ]
[ 205171-04-6 ]
C₃₄H₃₁N₅O₉ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 709 - 713.

34
24-O-tert-butyldimethylsilyl-22(R)-dihydro-28-oxoascomycin [ No CAS ]
[ 3279-95-6 ]
14-(tert-butyl-dimethyl-silanyloxy)-17-ethyl-1,16-dihydroxy-12-[1-(2-hydroxy-ethoxyimino)-ethyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-28-oxa-4-aza-tricyclo[22.3.1.0^4,9]octacos-18-ene-2,3,10-trione [ No CAS ]
14-(tert-butyl-dimethyl-silanyloxy)-17-ethyl-1,16-dihydroxy-12-[1-(2-hydroxy-ethoxyimino)-ethyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-28-oxa-4-aza-tricyclo[22.3.1.0^4,9]octacos-18-ene-2,3,10-trione [ No CAS ]

References: [1]Croatica Chemica Acta,2005,vol. 78,p. 17 - 27.

35
[ 3279-95-6 ]
[ 156423-11-9 ]
5-[bis-(2-chloro-ethyl)-amino]-N-(2-hydroxy-ethoxy)-2,4-dinitro-benzamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 1197 - 1212.

36
[ 1008524-27-3 ]
[ 3279-95-6 ]
2-(2-fluoro-4-iodophenylamino)-5,5-dimethyl-8-oxo-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxylic acid (2-hydroxyethoxy)amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; N,N-dimethyl-formamide; for 48h;	EXAMPLE 802-(2-Fluoro-4-iodophenylamino)-5,5-dimethyl-8-oxo-5,6J,8-tetrahydro-4H-thieno[2,3- clazepme-S-carboxylic acid (2-hvdroxyethoxy)amide; Example 2 (1.0 g, 2.6 mmol), EDC (362 mg, 2.9 mmol), etaOBT (300 mg, 2.9 mmol), NMM (427 mg, 5.2 mmol) and 0-(2-hydroxyethyl)hydroxylamine (163 mg, 2.6 mmol) in DMF (10 mL) and DCM (9 mL) were stirred for 48 h. The reaction mixture was poured onto water and extracted with DCM, the unreacted acid removed by filtration and the remaining organic phase washed with IM aqueous HCl then dried over sodium sulphate and concentrated in vacuo. Chromatography (silica; ethyl acetate) yielded the title compound. deltaeta (DMSOd6) 11.22 (IH, br s), 8.82 (IH, br s), 7.93 (IH, t, J4.6 Hz), 7.64 (IH, dd, J 10.7, 2.1 Hz), 7.48 (IH, d, J 8.5 Hz), 7.08 (IH, t, J 8.5 Hz), 4.71 (IH, br s), 3.81-3.74 (2H, m), 3.59-3.50 (2H, m), 2.86 (2H, d, J5.0 Hz), 2.65 (2H, s), 0.97 (6H, s). LCMS (ES+) RT 2.85 minutes, 534 (M+H)+.

References: [1]Patent: WO2008/20206,2008,A2 .Location in patent: Page/Page column 83.
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 472 - 475.

37
[ 821790-50-5 ]
[ 3279-95-6 ]
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride; In tetrahydrofuran; methanol; at 20℃; for 15h;	To a mixture of 4-(2-FLUORO-4-IODOANILINO)-1-METHYL-6-OXO-1, 6-dihydro-3- PYRIDINECARBOXYLIC acid (130 mg, 0.34 MMOL) and 2- (AMINOOXY) ETHANOL [prepared by the literature procedure: Dhanak, D.; Reese, C. B. , J. Chem. Soc. , Perkin Trans. 1,1987 ; 2829] (52 MG, 0.67 MMOL) in MEOH/THF (1: 1,20 mL) was added DMT-MM (187 mg, 0.67 MMOL) and the mixture stirred at R. T. for 15h. The reaction solvent was removed under reduced pressure and the oily residue partitioned between water (100 mL) and EtOAc (100 mL). The EtOAc fraction was then washed with water (2X100 mL) and brine (100 mL), dried (NA2SO4) and the solvent removed under reduced pressure. This afforded a cream solid which was purified by recrystallisation from EtOAc/MeOH to give 4-(2-FLUORO-4-IODOANILINO)-N-(2-HYDROXYETHOXY)-1- methyl-6-oxo-1, 6-dihydro-3-pyridinecarboxamide as a white, crystalline solid (83 mg, 55%), m. p. (EtOAc/MeOH) 148-151 C. H NMR [(CD3)2SO, 400 MHz] 8 11.65 (v br s, 1 H), 9.48 (br s, 1 H), 8.13 (s, 1 H), 7.74 (dd, J = 10.2, 1.8 Hz, 1 H), 7.58 (br d, J = 8.6 Hz, 1 H), 7.28 (t, J = 8. 5 HZ, 1 H), 5. 55 (s, 1 H), 4.76 (V BR S, 1 H), 3.90 (T, J = 4.9 Hz, 2 H), 3.61 (t, J = 4.9 Hz, 2 H), 3.36 (s, 3 H). Anal. Calcd for C15H1SFIN304 : C, 40.3 ; H, 3.4 ; N, 9.4. Found: C, 40.6 ; H, 3.6 ; N, 9.1.

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 5090 - 5102.
[2]Patent: WO2005/818,2005,A1 .Location in patent: Page 38.

38
[ 821791-44-0 ]
[ 3279-95-6 ]
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 5090 - 5102.

39
[ 3279-95-6 ]
[ 53-86-1 ]
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-hydroxyethoxy)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20℃; for 2h;	13c. 2-{ l-[(4-Chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2- hydroxyethoxy)acetamide EPO <DP n="86"/>A solution of indomethacin (6.23 g, 17.4 mmol), the product of Example 13b (1.35 g, 17.5 mmol), EDAC (4.32 g, 22.5 mmol) and NEt3 (5.6 mL, 40.2 mmol) in CH2Cl2 (100 mL) were stirred at room temperature for 2 hours. The reaction was partitioned between 3N HCl (100 mL) and CH2Cl2 (100 mL x 2). The combined organic extracts were washed with 3N HCl, water, brine, dried over Na2SO4, filtered, and concentrated. The resulting crude material was washed with methanol, filtered and dried under vacuum to give the title compound as a yellow solid (5.32 g, 73% yield); mp 146-148 C; 1H NMR (300 MHz, CDCl3) delta 8.69 (br s, IH), 7.62 (d, J = 8.5 Hz, 2H), 7.46 (d, / = 8.5 Hz, 2H), 6.90 (d, J = 2.4 Hz, IH), 6.84 (d, J = 9.0 Hz, IH), 6.69 (dd, J = 9.0 and 2.4 Hz, IH), 3.90-3.70 (m, 2H), 3.80 (s, 3H), 3.60-3.50 (m, 4H), 2.29 (s, 3H); 13C NMR (75 MHz, 20% CD3OD/CDCI3) delta 169.2, 168.4, 155.8, 139.2, 136.0, 133.4, 130.9, 130.6, 130.2, 128.9, 114.7, 111.8, 111.4, 101.0, 77.6, 59.0, 55.3, 28.6, 12.8; Mass Spectrum (API-TIS) m/z 417 (MH+). Anal, calcd for C2lH21ClN2O5: C, 60.51; H, 5.08; N, 6.72; Found: C, 60.50; H, 4.99; N, 6.69.

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 6367 - 6382.
[2]Patent: WO2006/99416,2006,A1 .Location in patent: Page/Page column 84-85.

40
[ 568599-40-6 ]
[ 3279-95-6 ]
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20℃; for 15.1667h;	[0314] The product of Example 1, Step C, 3,4-difluoro-2-[(4-ethynyl-2-fluorophenyl)amino]benzoic acid (349 mg, 1.20 mmol) was dissolved in dry THF (15 mL), to which was added carbonyldiimidazole (CDI) (389 mg, 2.40 mmol). Within 10 minutes, a bright yellow solution was obtained and conversion to the imidazolide was confirmed by TLC (50% EtOAc/hexanes). A solution of 2-(aminooxy)ethanol (370 mg, 4.80 mmol) in THF (5 mL) was then added and the mixture stirred for 15 hours at room temperature. The reaction solvent was removed under reduced pressure and the residue partitioned between 1 M HCl (100 mL) and EtOAc (1100 mL). The EtOAc layer was then washed with water (1100 mL) and saturated NaCl solution (100 mL), dried (Na2SO4), and the solvent removed under reduced pressure to afford an oil which was purified by flash column chromatography on silica gel (50% EtOAc/hexanes) to give 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide as a pale yellow solid (232 mg, 55%); m.p. (EtOAc/hexanes) 158-161 C. 1H NMR [400 MHz, (CD3)2SO] delta 11.80 (br s, 1H), 8.84 (br s, 1H), 7.43 (ddd, J=8.8, 5.9, 1.9 Hz, 1H), 7.34 (dd, J=12.2 1.9 Hz, 1H), 7.25 (ddd, J=9.9, 9.0, 7.3 Hz, 1H), 7.16 (ddd, J=8.3, 1.9, 0.9 Hz, 1H), 6.79 (ddd, J=9.1, 8.3, 4.9 Hz, 1H), 4.71 (br s, 1H), 4.10 (s, 1H), 3.84 (t, J=5.0 Hz, 2H), 3.56 (t, J=5.0 Hz, 2H). Anal. Calcd for C17H13F3N2O3: C, 58.5; H, 4.1; N, 8.0. Found: C, 58.3; H, 3.7; N, 8.0.

References: [1]Patent: US2004/6245,2004,A1 .Location in patent: Page 27.

41
[ 391212-15-0 ]
[ 3279-95-6 ]
[ 321438-70-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	With N-ethyl-N,N-diisopropylamine; In N-methyl-acetamide;	Method B: To a solution of 2-(2-chloro-4-iodo-phenylamino)-3,4-difluoro-benzoic acid pentafluorophenyl ester (10.0 g, 17.4 mmol) in anhydrous dimethylformamide (36 mL) was added 2-(aminooxy)-ethanol (1.6 g, 20.8 mmol) and N,N-diisopropylethylamine (6.0 mL, 34.8 mmol). The resultant solution was stirred at ambient temperature for 16 h. The reaction mixture was concentrated to 20% volume then diluted with ethyl acetate (360 mL). The resultant solution was washed with water (660 mL) and brine (260 mL). The organics were dried over anhydrous magnesium sulfate and concentrated under reduced pressure to afford a white solid that was purified on silica gel. Elution with ethyl acetate-methanol (9:1) afforded 2-(2-chloro-4-iodo-phenylamino)-3,4-difluoro-N-(2-hydroxy-ethoxy)-benzamide (7.31 g, 90%) as a white solid. Recrystallization from methanol afforded analytically pure material, identical in all respects to the material prepared by method A.
90%	With N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; for 16h;	[0277] To a solution of the product of Example 2, Step B, 2-(2-chloro-4-iodo-phenylamino)-3,4-difluorobenzoic acid pentafluorophenyl ester (10.0 g, 17.4 mmol), in anhydrous dimethylformamide (36 mL) was added 2-(aminooxy)-ethanol [prepared by the literature procedure: Dhanak, D.; Reese, C. B., J. Chem. Soc., Perkin Trans. 1987;1:2829] (1.6 g, 20.8 mmol) and N,N-diisopropylethylamine (6.0 mL, 34.8 mmol). The resultant solution was stirred at ambient temperature for 16 hours. The reaction mixture was concentrated to 20% volume then diluted with ethyl acetate (360 mL). The resultant solution was washed with water (6×60 mL) and brine (2×60 mL). The organics were dried over anhydrous magnesium sulfate and concentrated under reduced pressure to afford a white solid that was purified on silica gel. Elution with ethyl acetate-methanol (9:1) afforded 2-(2-chloro-4-iodo-phenylamino)-3,4-difluoro-N-(2-hydroxy-ethoxy)-benzamide (7.31 g, 90%) as a white solid. Recrystallization from methanol afforded analytically pure material: m.p. 173-175 C.; 1H NMR (400 MHz, DMSO-d6) delta 11.93 (br s, 1H), 8.85 (br s, 1H), 7.76 (d, J=1.7 Hz, 1H), 7.48 (dd, J=8.6, 1.7 Hz, 1H), 7.44 (dd, J=8.5, 6.2 Hz, 1H), 7.25 (dt, J=8.5, 9.3 Hz, 1H), 6.58 (dd, J=8.5, 6.4 Hz, 1H), 4.70 (br s, 1H), 3.86 (br s, 2H), 3.56 (br d, J=3.9 Hz, 2H); MS (APCI+)=469.0; MS (APCI-)=467.0; [0278] Anal. Calcd/found for C15H12ClF2IN2O3: C, 38.45/38.60; H, 2.58/2.53; N, 5.98/5.91; F, 8.11/8.08; I, 27.08/27.43.
90%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 16h;	Step C Preparation of 2-(2-chloro-4-iodo-phenylamino)-3,4-difluoro-N-(2-hydroxy-ethoxy)-benzamide To a solution of the product of Example 6, Step B, 2-(2-chloro-4-iodophenylamino)-3,4-difluorobenzoic acid pentafluorophenyl ester (10.0 g, 17.4 mmol), in anhydrous dimethylformamide (36 mL) was added 2-(aminooxy)-ethanol [prepared by the literature procedure: Dhanak, D.; Reese, C. B. J. Chem. Soc., Perkin Trans. 1 1987, 2829] (1.6 g, 20.8 mmol) and N,N-diisopropylethylamine (6.0 mL, 34.8 mmol). The resultant solution was stirred at ambient temperature for 16 h. The reaction mixture was concentrated to 20% volume then diluted with ethyl acetate (360 mL). The resultant solution was washed with water (660 mL) and brine (260 mL). The organics were dried over anhydrous magnesium sulfate and concentrated under reduced pressure to afford a white solid that was purified on silica gel. Elution with ethyl acetate-methanol (9:1) afforded 2-(2-chloro-4-iodo-phenylamino)-3,4-difluoro-N-(2-hydroxy-ethoxy)-benzamide (7.31 g, 90%) as a white solid. Recrystallization from methanol afforded analytically pure material: m.p. 173-175 C.; 1H NMR (400 MHz, DMSO-d6) delta 11.93 (br s, 1H), 8.85 (br s, 1H), 7.76 (d, J=1.7 Hz, 1H), 7.48 (dd, J=8.6, 1.7 Hz, 1H), 7.44 (dd, J=8.5, 6.2 Hz, 1H), 7.25 (dt, J=8.5, 9.3 Hz, 1H), 6.58 (dd, J=8.5, 6.4 Hz, 1H), 4.70 (br s, 1H), 3.86 (br s, 2H), 3.56 (br d, J=3.9 Hz, 2H); MS (APCI+)=469.0; MS (APCI-)=467.0; Anal. Calcd/found for C15H12ClF21N2O3: C, 38.45/38.60; H, 2.58/2.53; N, 5.98/5.91; F, 8.11/8.08; I, 27.08/27.43. aa0-5aa

References: [1]Patent: US2004/54172,2004,A1 .
[2]Patent: US2004/6245,2004,A1 .Location in patent: Page 23.
[3]Patent: US2003/232889,2003,A1 .Location in patent: Page/Page column 17.

Historical Records

Technical Information

• Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Heat of Combustion • Hydride Reductions • Jones Oxidation • Leuckart-Wallach Reaction • Mannich Reaction • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Petasis Reaction • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Amines • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Vilsmeier Reagent • Swern Oxidation • Ugi Reaction

Related Functional Groups of
[ 3279-95-6 ]

Aliphatic Chain Hydrocarbons

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Alcohols

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3-Aminopropan-1-ol

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Amines

A245975 [3332-29-4]

O-Ethylhydroxylamine hydrochloride

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A276742 [4490-81-7]

O-Isopropylhydroxylamine hydrochloride

Similarity: 0.64

A139319 [4490-82-8]

O-Butylhydroxylamine hydrochloride

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CAS No.: 3279-95-6

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