[ CAS No. 22102-92-7 ] {[proInfo.proName]}

Name: 22102-92-7|N-(Hexanoyloxy)succinimide|95%
Brand: Ambeed
SKU: A984307
Rating: 92 (28 reviews)

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Quality Control of [ 22102-92-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 22102-92-7 ]

Product Details of [ 22102-92-7 ]

CAS No. :	22102-92-7	MDL No. :	MFCD00522586
Formula :	C₁₀H₁₅NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNYAWMSQSBERBE-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	152438
Synonyms :

Calculated chemistry of [ 22102-92-7 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.57
TPSA :	63.68 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	6.99 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.81 mg/ml ; 0.00848 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	3.33 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Safety of [ 22102-92-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22102-92-7 ]

* 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 [ 22102-92-7 ]

[ 22102-92-7 ] Synthesis Path-Downstream 1~35

1
[ 22102-92-7 ]
[ 2418-67-9 ]
[ 112-13-0 ]
N(α)-Caproyl-N(ω),N(ω)-didecanoyl-L-arginyl-glycin [ No CAS ]

Reference： [1]Tetrahedron,1969,vol. 25,p. 5785 - 5806

2
[ 22102-92-7 ]
[ 74-79-3 ]
[ 112-13-0 ]
N(α)-Caproyl-N(ω), N(ω)-didecanoyl-L-arginin [ No CAS ]

Reference： [1]Tetrahedron,1969,vol. 25,p. 5785 - 5806

3
[ 6066-82-6 ]
[ 142-62-1 ]
[ 22102-92-7 ]

Yield	Reaction Conditions	Operation in experiment
74%	With dicyclohexyl-carbodiimide; In DMF (N,N-dimethyl-formamide); at 0℃; for 5h;	To a solution of 4.64 g (0.04 mol) of hexanoic acid and 5.75 g (0.05 mol) of N-hydroxy succinimide in 100 mL distilled DMF, 10.3 g (0.05 mol) of DCCI was added. The mixture was cooled with an ice-water bath and stirred for 5 h. The dicyclohexyl urea (DCU) precipitate was removed by filtration, and the DMF solvent was removed by vacuum rotary evaporation. The yellow oil residue was washed with water and hexane to yield a white solid, which was vacuum dried at 78 C. to give 6.34 g (74%) of N-hexanoyloxy succinimide. IR (KBr): 1816 cm-1 (υ(CO) of ester), 1745-1786 cm-1 (υ(CO) of imide). 1H-NMR (DMSO-d6, ppm): 0.86 (3H, -CH3), 1.31 (4H, -(CH2)2CH3), 1.62 (2H, -CH2CH2COO-), 2.64 (2H, -CH2COO-), 2.80 (4H, -COCH2CH2CO-).
	With dicyclohexyl-carbodiimide; In tetrahydrofuran; acetonitrile; at 20℃;	Aliphatic acid (0.015 mol) was dissolved/suspended in THF/MeCN (~20 mL), Nhydroxysuccinamide(1.8 g, 0.015 mol) and N,N′-dicyclohexylcarbodiimide (3.3 g, 0.015mol) were added to the solution and stirred at rt overnight. The reaction mixture was cooled tobelow 0 C for 1 h before filtering, the filtrate was concentrated in vacuo to give the Nhydroxysuccinamideester as white solid. The reaction was carried out using hexanoic-,octanoic-, or decanoic acid to give the respective N-hydroxysuccinamide ester, with 80-85%yield. The crude product was used in the next step without purification.
	With dicyclohexyl-carbodiimide; In ethyl acetate; at 20℃; for 20h;	Hexanoic acid (58 mg, 0.5 mmol), Nhydroxysuccinimide(NHS, 63 mg, 0.55 mmol) and N,N'-dicyclohexylcarbodiimide (DCC, 113mg, 0.55 mmol) were dissolved in 15 ml of ethyl acetate (EtOAc) and stirred at roomtemperature for 20 h. The formed precipitate was filtered and activated acid 2a remained inthe filtrate. The ethyl acetate was evaporated under reduced pressure. The activatedhexanoic acid was dissolved in 1.5 ml of N,N-dimethylformamide (DMF), and 103 mg (0.45mmol) of 2'-deoxycytidine was added. The mixture was stirred at 30-35 C temperature for24-48 h. Completion of the reaction was determined by thin-layer chromatography (TLC,chloroform/methanol, 9/1 ). After the reaction was completed (TLC), DMF was evaporatedunder reduced pressure. The residue was dissolved in chloroform and purified by column chromatography (silica gel, chloroform/methanol mixture, 10:0→10:1 ). Yield 122 mg (75 %). MS (EST): m/z 326.10 [M+H]+; 324.10 [M-H]-. UV Amax 247; 298 nm. 1 H-NMR (DMSO-cf6): δ = 0.86 (t, 3H, J = 6.8 Hz, CH3); 1 .22 (m, 4H, CH2); 1.52 (m, 2H, CH2); 2.02 (m, 1 H, CH2); 2.29 (m, 1 H, CH2); 2.39 (t, 2H, J = 7.3 Hz, CH2); 3.61 (m, 1 H, CH2); 3.74 (m, 1 H, CH2); 3.93 (m, 2H, CH); 5.04 (s, 1 H, OH); 5.26 (s, 1 H, OH); 6.1 1 (t, 1 H, J = 6.0 Hz, CH); 7.23 (d, 1 H, J = 7.5 Hz, CH=CH); 8.32 (d, 1 H, J = 7.5 Hz, CH=CH); 10.83 (s, 1 H, NH). 13C-NMFt (DMSO-cf6): δ =14.26; 22.29; 24.61 ; 25.69; 31 .18; 36.24; 61 .42; 70.40; 86.60; 88.37; 95.72; 145.41 ; 154.93; 162.77; 174.39.

With dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 23℃; for 16h;Inert atmosphere;

General procedure: To a solution of the appropriate fatty acid 9b, 13b-37b (1.0equiv) in CH2Cl2 (0.1 M) at 0C was added N-hydroxysuccinimide (NHS, 1.0 equiv) and N,N'-dicyclohexylcarbodiimide (1.0 equiv). The reaction mixture was warmed to 23C and stirred 16 h. Theresulting mixture was filtered and the filtrate was concentrated under reduced pressure to provide NHS esters 9c, 13c-37c without further purification.

Reference： [1]Journal of Organic Chemistry,2020,vol. 85,p. 14559 - 14569
[2]Liebigs Annalen der Chemie,1990,p. 145 - 150
[3]Patent: US2005/8603,2005,A1 .Location in patent: Page/Page column 5
[4]Journal of the American Chemical Society,2010,vol. 132,p. 14033 - 14035
[5]Journal of Molecular Structure,1992,vol. 273,p. 215 - 226
[6]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 3117 - 3121
[7]Journal of Organic Chemistry,2012,vol. 77,p. 938 - 948
[8]Organic and Biomolecular Chemistry,2012,vol. 10,p. 6121 - 6129
[9]Tetrahedron Letters,2014,vol. 55,p. 5902 - 5904
[10]Green Chemistry,2017,vol. 19,p. 527 - 535
[11]Patent: WO2019/53609,2019,A1 .Location in patent: Page/Page column 18; 19
[12]European Journal of Medicinal Chemistry,2020,vol. 201

4
[ 22102-92-7 ]
(R)-4-{(S)-2-[2-((S)-2-Amino-5-hydroxy-pentyloxy)-propionylamino]-propionylamino}-4-carbamoyl-butyric acid benzyl ester; compound with trifluoro-acetic acid [ No CAS ]
N-<(2RS,2'S)-2-<2-(hexanoylamino)-5-hydroxypentyloxy>propanoyl>-L-alanyl-D-isoglutamine benzyl ester [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 145 - 150

5
[ 22102-92-7 ]
[ 29390-67-8 ]
[ 139365-43-8 ]

Reference： [1]Journal of Molecular Structure,1992,vol. 273,p. 215 - 226

6
[ 22102-92-7 ]
[ 105617-34-3 ]
(2S,3R)-2-hexanoylamino-4-octadecyn-1,3-diol [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 10275 - 10294

8
[ 22102-92-7 ]
[ 112741-66-9 ]
[ 428510-07-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 325 - 328

9
[ 22102-92-7 ]
[ 97551-67-2 ]
[ 428510-06-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 325 - 328

10
[ 22102-92-7 ]
[ 115887-83-7 ]
Hexanoic acid ((3S,4S)-4-hydroxy-2-oxo-tetrahydro-furan-3-yl)-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 325 - 328

11
[ 22102-92-7 ]
[ 92754-75-1 ]
[ 428510-08-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 325 - 328

12
[ 22102-92-7 ]
N-<(2RS,2'S)-2-<2-(hexanoylamino)-5-hydroxypentyloxy>propanoyl>-L-alanyl-D-isoglutamine [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 145 - 150

13
[ 22102-92-7 ]
N(α)-Caproyl-N(ω), N(ω)-didecanoyl-L-arginin-methylester [ No CAS ]

Reference： [1]Tetrahedron,1969,vol. 25,p. 5785 - 5806

14
[ 22102-92-7 ]
N(α)-Caproyl-N(ω),N(ω)-didecanoyl-L-arginyl-glycinmethylester [ No CAS ]

Reference： [1]Tetrahedron,1969,vol. 25,p. 5785 - 5806

15
dextran lactone [ No CAS ]
poly(vinyl amine) [ No CAS ]
[ 22102-92-7 ]
poly(N-vinyl dextran aldonamide-co-N-vinyl hexanoamide)(1:1.06) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	In methanol; dimethyl sulfoxide; at 20 - 70℃; for 52h;	(PNVDA-co-PNVH) (1:1.06) was prepared by reacting amino groups of PVAm with dextran lactone and N-hexanoyloxy succinimide simultaneously at a molar feed ratio of dextran lactone to N-hexanoyloxy succinimide of 1:1. Specifically, 0.54 g (0.4 mmol) of dextran lactone in 6 mL DMSO was added to a 2 mL methanol solution containing 34.2 mg of PVAm (0.8 mmol amino groups) and 85.2 mg (0.4 mmol) of N-hexanoyl succinimide. After stirring for 4 h at room temperature, the solution was heated to 70 C. with an oil bath and stirred for 2 days. The product solution was concentrated by vacuum distillation and precipitated by the addition of acetone. The precipitate was filtered and dried under vacuum at 78 C. overnight to give 0.53 g (81% yield) raw product. This was purified by extensive dialysis against water as described previously.

Reference： [1]Patent: US2005/8603,2005,A1 .Location in patent: Page/Page column 5

16
[ 22102-92-7 ]
[ 498548-56-4 ]
[ 1080673-12-6 ]
[ 1039560-15-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 3117 - 3121

17
[ 22102-92-7 ]
[ 1072896-39-9 ]
[ 1072896-47-9 ]

Reference： [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 6665 - 6681

18
[ 22102-92-7 ]
AYSSGAPPMPPF [ No CAS ]
C₆₃H₉₀N₁₂O₁₇S [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 14033 - 14035

19
[ 22102-92-7 ]
AAAYSSGAPPMPPF [ No CAS ]
C₆₉H₁₀₀N₁₄O₁₉S [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 14033 - 14035

20
[ 22102-92-7 ]
[ 1354638-41-7 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 938 - 948

21
[ 22102-92-7 ]
[ 1354638-46-2 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 938 - 948

22
[ 22102-92-7 ]
[ 1354638-38-2 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 938 - 948

23
[ 22102-92-7 ]
[ 104566-44-1 ]
[ 1354638-35-9 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 938 - 948

24
[ 22102-92-7 ]
[ 1391114-31-0 ]
[ 1391114-32-1 ]

Reference： [1]Organic and Biomolecular Chemistry,2012,vol. 10,p. 6121 - 6129

25
[ 22102-92-7 ]
pentyl (sodium 2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1-4)-(2-amino-2-deoxy-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1-4)-(sodium 2-O-sodium sulfonato-α-L-idopyranosyl uronate)-(1-4)-(2-amino-2-deoxy-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1-4)-(sodium 2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1-4)-(2-amino-2-deoxy-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1-4)-(sodium 2-O-sodium sulfonato-α-L-idopyranosyl uronate)-(1-4)-2-amino-2-deoxy-6-O-sodium sulfonato-β-D-glucopyranoside [ No CAS ]
pentyl (sodium-2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1-4)-(2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1-4)-(sodium-2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1-4)-(2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1-4)-(sodium-2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1-4)-(2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1-4)-(sodium-2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1-4)-2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-β-D-glucopyranoside [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%	With N-ethyl-N,N-diisopropylamine; In water; N,N-dimethyl-formamide; at 0 - 20℃; for 16.25h;	Example 3Pentyl (sodium 2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1→4)-(2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1→4)-(sodium 2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1→4)-(2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1→4)-(sodium 2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1→4)-(2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-α-D-glucopyranosyl)-(1→4)-(sodium 2-O-sodium sulfonato-α-L-idopyranosyluronate)-(1→4)-2-deoxy-2-(1-oxohexyl)amino-6-O-sodium sulfonato-β-D-glucopyranoside (Compound 3) To a solution of compound 43 (10 mg, 4.27 μmol) in water (0.3 mL) are added dropwise, at 0 C., diisopropylethylamine (20 μL, 26.8 molar equivalents) dissolved in N,N-dimethylformamide (200 μL) and <strong>[22102-92-7]N-hydroxysuccinimide hexanoate</strong> (18.2 mg, 20 molar equivalents) dissolved in N,N-dimethylformamide (500 μL). Stirring is continued at 0 C. for 15 minutes and then at room temperature for 16 hours. The reaction medium is then applied to a Sephadex G-25 column eluted with 0.2 M sodium chloride. The fractions containing the product are concentrated and desalified using the same column eluted with water. The fractions containing the product are then concentrated under high vacuum to give the desired compound 3 (4 mg, 34%).Chemical shifts of the anomeric protons (600 MHz, D2O) δ 5.11 IdoUAVIII, 5.08 GlcVII, 5.14 IdoUAVI, 5.09 GlcV, 5.13 IdoUAIV, 5.10 GlcIII, 5.14 IdoUAII, 4.47 GlcI “ESI” method, negative mode: multicharged ion detected m/z 627.6120 [M-4H]4- (acid form).

Reference： [1]Patent: US2012/214754,2012,A1 .Location in patent: Page/Page column 65

26
[ 22102-92-7 ]
[ 134461-75-9 ]
[ 21043-28-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile;Reflux;	Aliphatic acid (0.015 mol) was dissolved/suspended in THF/MeCN (~20 mL), Nhydroxysuccinamide(1.8 g, 0.015 mol) and N,N′-dicyclohexylcarbodiimide (3.3 g, 0.015mol) were added to the solution and stirred at rt overnight. The reaction mixture was cooled tobelow 0 C for 1 h before filtering, the filtrate was concentrated in vacuo to give the Nhydroxysuccinamideester as white solid. The reaction was carried out using hexanoic-,octanoic-, or decanoic acid to give the respective N-hydroxysuccinamide ester, with 80-85%yield. The crude product was used in the next step without purification.Adenine (1.9 g, 0.014 mol), N-hydroxysuccinamide ester (3.0 g, 0.014 mol) andK2CO3 (9.6 g, 0.074 mol) were dissolved/suspended in MeCN (~20 mL) and refluxedovernight. The reaction mixture was cooled to rt, quenched with water (10 mL) and extractedwith CHCl3 (3 × 15 mL), the organic layer was washed with water, brine and dried overanhydrous MgSO4, which was filtered out and the filtrate concentrated in vacuo to obtainwhite amorphous solid. The crude product was purified using a normal phase silica column(100% CHCl3 - 10% MeOH/CHCl3), to give 6N-acyl adenine. The reaction was carried outusing N-hydroxysuccinamide ester hexanoic acid, -octanoic acid, or -decanoic acid to give6N-hexanoyl adenine (1c), 6N-octanoyl adenine (1d) or 6N-decanoyl adenine (1e),respectively.

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 5902 - 5904

27
2-deoxy-2-amino glucose [ No CAS ]
[ 22102-92-7 ]
[ 13996-79-7 ]

Reference： [1]Green Chemistry,2017,vol. 19,p. 527 - 535

28
[ 6066-82-6 ]
C₁₄H₂₉N₃O₂*ClH [ No CAS ]
[ 22102-92-7 ]

Reference： [1]Bioconjugate Chemistry,2017,vol. 28,p. 2772 - 2783

29
[ 142-62-1 ]
[ 22102-92-7 ]

Reference： [1]Bioconjugate Chemistry,2017,vol. 28,p. 2772 - 2783

30
[ 22102-92-7 ]
[ 951-77-9 ]
N₄-hexanoyl-2'-deoxycytidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 30 - 35℃;	Hexanoic acid (58 mg, 0.5 mmol), Nhydroxysuccinimide(NHS, 63 mg, 0.55 mmol) and N,N'-dicyclohexylcarbodiimide (DCC, 113mg, 0.55 mmol) were dissolved in 15 ml of ethyl acetate (EtOAc) and stirred at roomtemperature for 20 h. The formed precipitate was filtered and activated acid 2a remained inthe filtrate. The ethyl acetate was evaporated under reduced pressure. The activatedhexanoic acid was dissolved in 1.5 ml of N,N-dimethylformamide (DMF), and 103 mg (0.45mmol) of 2'-deoxycytidine was added. The mixture was stirred at 30-35 C temperature for24-48 h. Completion of the reaction was determined by thin-layer chromatography (TLC,chloroform/methanol, 9/1 ). After the reaction was completed (TLC), DMF was evaporatedunder reduced pressure. The residue was dissolved in chloroform and purified by column chromatography (silica gel, chloroform/methanol mixture, 10:0→10:1 ). Yield 122 mg (75 %). MS (EST): m/z 326.10 [M+H]+; 324.10 [M-H]-. UV Amax 247; 298 nm. 1 H-NMR (DMSO-cf6): δ = 0.86 (t, 3H, J = 6.8 Hz, CH3); 1 .22 (m, 4H, CH2); 1.52 (m, 2H, CH2); 2.02 (m, 1 H, CH2); 2.29 (m, 1 H, CH2); 2.39 (t, 2H, J = 7.3 Hz, CH2); 3.61 (m, 1 H, CH2); 3.74 (m, 1 H, CH2); 3.93 (m, 2H, CH); 5.04 (s, 1 H, OH); 5.26 (s, 1 H, OH); 6.1 1 (t, 1 H, J = 6.0 Hz, CH); 7.23 (d, 1 H, J = 7.5 Hz, CH=CH); 8.32 (d, 1 H, J = 7.5 Hz, CH=CH); 10.83 (s, 1 H, NH). 13C-NMFt (DMSO-cf6): δ =14.26; 22.29; 24.61 ; 25.69; 31 .18; 36.24; 61 .42; 70.40; 86.60; 88.37; 95.72; 145.41 ; 154.93; 162.77; 174.39.

Reference： [1]Patent: WO2019/53609,2019,A1 .Location in patent: Page/Page column 18; 19

31
[ 22102-92-7 ]
hexanoyl-2'-deoxycytidine monophosphate [ No CAS ]

Reference： [1]Patent: WO2019/53609,2019,A1

32
[ 22102-92-7 ]
N₄-hexanoyl-2'-deoxycytidine-5'-triphosphate [ No CAS ]

Reference： [1]Patent: WO2019/53609,2019,A1

33
[ 22102-92-7 ]
[ 112921-00-3 ]
[ 121-44-8 ]
5'-O-[N-(hexanoyl)sulfamoyl]-2',3'-O-isopropylideneadenosine triethylammonium [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%		General procedure: To a solution of 5'-O-sulfamoyl-20,30-O-isopropylideneadenosine (1.0 equiv) in anhydrous DMF (0.1 M) at 0 Cwere added cesium carbonate (3.0 equiv) and the appropriate N-hydroxysuccinimylester 9c, 13c-56c (1.5 equiv). The mixture was warmed to 23C and stirred for 16 h. The resulting mixture was filtered and the filtrate was concentrated under reduced pressure. Purification by flash chromatography (0-20% EtOAc/MeOH 0.5%Et3N) afforded the title compounds 9d, 13d-56d as colorless oils.

Reference： [1]European Journal of Medicinal Chemistry,2020,vol. 201

34
[ 22102-92-7 ]
5'-O-[N-(hexanoyl)sulfamoyl]adenosine triethylammonium [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2020,vol. 201

35
[ 22102-92-7 ]
[ 30148-50-6 ]
1-hydroxyhexane-1,1-bis(H-phosphinate) disodium salt [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2020,vol. 85,p. 14559 - 14569

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P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
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.
P381	Eliminate all ignition sources if safe to do so.
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.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
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.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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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
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
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

[ CAS No. 22102-92-7 ] {[proInfo.proName]}

Quality Control of [ 22102-92-7 ]

Related Doc. of [ 22102-92-7 ]

Product Details of [ 22102-92-7 ]

Calculated chemistry of [ 22102-92-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 22102-92-7 ]

Application In Synthesis of [ 22102-92-7 ]

[ 22102-92-7 ] Synthesis Path-Downstream 1~35

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry