[ CAS No. 95407-69-5 ] {[proInfo.proName]}

Name: 95407-69-5|4-Methoxy-2,2,6,6-tetramethyl-1-piperidinyloxy|95%
Brand: Ambeed
SKU: A212806
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Quality Control of [ 95407-69-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 95407-69-5 ]

SDS Specification

Alternatived Products of [ 95407-69-5 ]

Product Details of [ 95407-69-5 ]

CAS No. :	95407-69-5	MDL No. :	MFCD00270334
Formula :	C₁₀H₂₀NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	186.27	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 95407-69-5 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.67
TPSA :	12.47 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.61
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.1 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	11.4 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	6.53 mg/ml ; 0.0351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Safety of [ 95407-69-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 95407-69-5 ]

* 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 [ 95407-69-5 ]

[ 95407-69-5 ] Synthesis Path-Downstream 1~56

1
[ 509-14-8 ]
[ 95407-69-5 ]
C₁₀H₂₀NO₂⁽¹⁺⁾*CN₃O₆^(1-) [ No CAS ]

Reference： [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1990,vol. 39,p. 2331 - 2338
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1990,p. 2575 - 2582

2
[ 95407-69-5 ]
[ 95407-70-8 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 3930 - 3931
[2]Tetrahedron Letters,1986,vol. 27,p. 3395 - 3398

3
[ 95407-69-5 ]
[ 90246-27-8 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 1332 - 1334
[2]Tetrahedron Letters,1986,vol. 27,p. 3395 - 3398
[3]Journal of the American Chemical Society,1984,vol. 106,p. 3877 - 3878

4
[ 90246-27-8 ]
[ 95407-69-5 ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 3877 - 3878

5
[ 45985-24-8 ]
[ 74-88-4 ]
[ 95407-69-5 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 1332 - 1334
[2]Organic Letters,2017,vol. 19,p. 1690 - 1693
[3]Journal of the American Chemical Society,1984,vol. 106,p. 3877 - 3878
[4]Journal of general chemistry of the USSR,1986,vol. 56,p. 753 - 758
Zhurnal Obshchei Khimii,1986,vol. 56,p. 855 - 860

6
[ 31366-25-3 ]
[ 95407-70-8 ]
[ 95407-69-5 ]
tetrathiafulvalenium chloride [ No CAS ]

Reference： [1]Chemistry Letters,1994,p. 1827 - 1828

7
[ 31366-25-3 ]
4-methoxy-2,2,6,6-tetramethyl-1-oxopiperidinium tetrafluoroborate [ No CAS ]
[ 95407-69-5 ]
C₆H₄S₄⁽¹⁺⁾*BF₄^(1-) [ No CAS ]

Reference： [1]Chemistry Letters,1994,p. 1827 - 1828

8
[ 31366-25-3 ]
4-Methoxy-2,2,6,6-tetramethyl-1-oxo-piperidinium; nitrate [ No CAS ]
[ 95407-69-5 ]
C₆H₄S₄⁽¹⁺⁾*NO₃^(1-) [ No CAS ]

Reference： [1]Chemistry Letters,1994,p. 1827 - 1828

9
[ 31366-25-3 ]
C₁₀H₂₀NO₂⁽¹⁺⁾*F₆Sb^(1-) [ No CAS ]
[ 95407-69-5 ]
bis-1,3-dithiolium hexafluoroantimonate [ No CAS ]

Reference： [1]Chemistry Letters,1994,p. 1827 - 1828

10
[ 31366-25-3 ]
4-methoxy-2,2,6,6-tetramethyl-1-oxopiperidinium perchlorate [ No CAS ]
[ 95407-69-5 ]
Tetrathiafulvalenium Perchlorate [ No CAS ]

Reference： [1]Chemistry Letters,1994,p. 1827 - 1828

12
[ 95407-69-5 ]
4-methoxy-2,2,6,6-tetramethyl-1-oxo-piperidinium; GENERIC INORGANIC ANION [ No CAS ]

Reference： [1]Russian Chemical Bulletin,2001,vol. 50,p. 614 - 619

13
[ 95407-69-5 ]
4-methoxy-2,2,6,6-tetramethyl-1-oxopiperidinium tetrafluoroborate [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2003,vol. 39,p. 1144 - 1150

14
[ 100-41-4 ]
[ 95407-69-5 ]
4-methoxy-1-((1'-phenylethyl)oxy)-2,2,6,6-tetramethylpiperidine [ No CAS ]

Reference： [1]Macromolecules,2004,vol. 37,p. 1696 - 1701

15
[ 110-82-7 ]
[ 95407-69-5 ]
1-cyclohexyloxy-4-methoxy-2,2,6,6-tetramethylpiperidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	With methanesulfonic acid; dihydrogen peroxide; iron(II) sulfate; In water; acetonitrile; at 52 - 62℃; for 4.25h;Heating / reflux;	A solution of 0. 246 G (u. 885 MMOL) OF ferrous sulfate heptahydrate and 0. 246 G (2. 6 mmol) of methanesulfonic acid in 2 mi of water is added to A mixture of 4. 85 g (26. 0 MMOL) of 1-oxyl-4- METHOXY-2, 2, 6, 6-TETRAMETHYLPIPERIDINE, 35 ml of acetonitrile, and 22 ml of cyclohexane. The REACTION MISCTUR IS HEATED TO 52 C. A solution of 5. 68 G (83 MMOL) of 50% aqueous hydrogen peroxide is added dropwise to the reaction mixture over 2. 5 hours while the reaction temperature is brought to and maintained at reflux (62 C). After the peroxide is added, the reaction mixture is stirred at reflux for 1.75 hours, and then allowed to cool slowly to 33 C. Peroxide is decomposed by the addition of aqueous sodium sulfite solution. The reaction mixture is diluted with ethyl acetate, and the organic layer is washed with water and then concentrated. Purification by flash chromatography with 20: 1 heptane-ethyl acetate affords 4.11 g (59% yield) of the title compound, a colorless liquid. Structure is verified by NMR analysis.

Reference： [1]Patent: WO2005/5388,2005,A1 .Location in patent: Page/Page column 18

16
[ 110-54-3 ]
[ 95407-69-5 ]
1-hexyloxy-4-methoxy-2,2,6,6-tetramethylpiperidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With methanesulfonic acid; dihydrogen peroxide; iron(II) sulfate; In hexanes; water; acetonitrile; at 50 - 56℃; for 4.5h;	A solution of 0. 268 G (0.964 MMOL) of ferrous sulfate heptahydrate and 0.29 G (3. 0 MMOL) of METHANESULFONIC acid in 2 mi of water is added to A MIXTURE OF 4. 81 g (25. 8 MMOL) of 1-OXY1-4- methoxy-2, 2, 6, 6-TETRAMETHYLPIPERIDINE, 25 mi OF ACETONITRILE, AND 21 ML of A mixture of hexanes. The reaction mixture is heated to 50C. A SOLUTION OF 7. 0 G (103 MMOL) OF 50% aqueous hydrogen peroxide is added to the reaction mixture over 3.5 hours while the TEMPERATURE IS BROUGHT TO AND MAINTAINED AT REFLUX (560). AFTER THE PEROXIDE IS ADDED, the reaction mixture is stirred at reflux for 1 hour, then allowed to cool slowly to room temperature. Work-up and purification following A procedure similar to that of Example 5 afford 1.80 G of a colorless oil. The NMR spectrum of the product is consistent with a mixture of hexyl isomers of the title compound. GC analysis shows the product comprises 3 materials with similar retention times in a ratio of 53: 41: 6 based on integration.

Reference： [1]Patent: WO2005/5388,2005,A1 .Location in patent: Page/Page column 19

17
[ 90187-94-3 ]
[ 95407-69-5 ]
[ 850415-42-8 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 3807 - 3816

18
[ 850415-43-9 ]
[ 95407-69-5 ]
chloro(pentamethylcyclopentadienyl)(cyclopentadienyl)(2,2,6,6-tetramethyl-4-methoxypiperidine-N-oxyl)titanium [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 3807 - 3816

19
[ 1271-19-8 ]
[ 95407-69-5 ]
[ 850415-42-8 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 3807 - 3816

20
[ 95407-69-5 ]
[ 1048979-79-8 ]

Yield	Reaction Conditions	Operation in experiment
59%	With hydrogenchloride; In isopropyl alcohol; at 20℃;	To a solution of <strong>[95407-69-5]4-methoxy-2,2,6,6-tetramethylpiperidine-1-oxyl</strong> (1 g, 5.4 mmol) in 2-propanol (10 mL) was added a saturated solution containing hydrogen chloride in 2-propanol (20 ml) in one portion, and the reaction mixture was stirred at room temperature until it became colorless. The solvent was removed in vacuum to give an off-white solid. The crude product was recrystallized from 2-propanol to give a white solid (0.72 g). Yield is 59%. 1H NMR (300 MHz, MeOD), delta3.79 (m, 1H), 3.35 (s, 3H), 2.34 (d, 2H), 1.75 (t, 2H), 1.49 (s, 6H), 1.47 (s, 6H). 13C NMR (75 MHz, MeOD), delta68.93, 68.54, 55.07, 41.43, 27.40, 19.29. M.P.: 198.5 C. (dec)., Elemental analysis: Calcd. (C10H21NO2.HCl) C, 53.68%; H, 9.91%; N, 6.26% (Found C, 53.74%; H, 9.94%; N, 6.18%).
	With hydrogenchloride; In isopropyl alcohol; at 20℃;	Preparation of Compound 1: (l-hydroxy-4-methoxy-2,2,6,6-tetramethylpiperidine hydrogen chloride. To a solution of 4-methoxy-2,2,6,6-tetramethylpiperidine-l-oxyl (Ig, 5.4 mmol) in 2-propanol (1OmL) was added a saturated solution containing hydrogen chloride in 2-propanol (20ml) in one portion, and the reaction mixture was stirred at room temperature until it became colorless. The solvent was removed in vacuum to give an off-white solid. The crude product was recrystallized from 2-propanol to give a white solid (0.72g). Yield is 59%. 1H NMR (300MHz, MeOD), delta3.79(m, IH), 3.35(s, 3H), 2.34(d, 2H), 1.75(t, 2H), 1.49(s, 6H), 1.47(s, 6H). 13C NMR (75MHz, MeOD), 568.93, 68.54, 55.07, 41.43, 27.40, 19.29. M.P.: 198.5C (dec)., Elemental analysis: Calcd. (C10H21NO2.HCl) C 53.68%, H 9.91%, N 6.26% (Found C 53.74%, H 9.94%, N 6.18%).

Reference： [1]Journal of Physical Organic Chemistry,2015,vol. 28,p. 17 - 24
[2]Patent: US2008/200405,2008,A1 .Location in patent: Page/Page column 26
[3]Patent: WO2008/103613,2008,A2 .Location in patent: Page/Page column 60

21
Iron(III) nitrate nonahydrate [ No CAS ]
diammonium [(S)-1-dithiocarboxylatopyrrolidine-2-carboxylate] [ No CAS ]
[ 95407-69-5 ]
[ 7632-00-0 ]
[Fe(N-dithiocarboxy-L-proline)2(NO)]^(2-) [ No CAS ]

Reference： [1]Zeitschrift fur Physikalische Chemie,2008,vol. 222,p. 1651 - 1660

22
Iron(III) nitrate nonahydrate [ No CAS ]
N-dithiocarboxy-sarcosine diammonium salt [ No CAS ]
[ 95407-69-5 ]
[ 7632-00-0 ]
[Fe(NO)(N-(dithiocarboxy)sarcosine)2]^(2-) [ No CAS ]

Reference： [1]Zeitschrift fur Physikalische Chemie,2008,vol. 222,p. 1651 - 1660

23
Iron(III) nitrate nonahydrate [ No CAS ]
N-methyl-D-glucamine dithiocarbamate sodium salt [ No CAS ]
[ 95407-69-5 ]
[ 7632-00-0 ]
[Fe(N-methyl-D-glucamine dithiocarbamate)2(NO)] [ No CAS ]

Reference： [1]Zeitschrift fur Physikalische Chemie,2008,vol. 222,p. 1651 - 1660

24
Iron(III) nitrate nonahydrate [ No CAS ]
bis(carboxymethyl) dithiocarbamic acid, ammonium salt [ No CAS ]
[ 95407-69-5 ]
[ 7632-00-0 ]
[Fe(N-dithiocarbaoxy-iminodiacetate)2(NO)]^(4-) [ No CAS ]

Reference： [1]Zeitschrift fur Physikalische Chemie,2008,vol. 222,p. 1651 - 1660

25
[ 45985-26-0 ]
[ 1174447-42-7 ]
C₉H₁₆⁽²⁾HNO₂ [ No CAS ]
[ 95407-69-5 ]