23377-40-4|3-(Hexadecyloxy)propan-1-ol| Ambeed

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Quality Control of [ 23377-40-4 ] Purity: 98% SDS Specification

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Product Details of [ 23377-40-4 ]

CAS No. :	23377-40-4
Formula :	C₁₉H₄₀O₂
M.W :	300.52
SMILES Code :	OCCCOCCCCCCCCCCCCCCCC
MDL No. :	MFCD00171483
InChI Key :	YDCSFYSJEYSCBP-UHFFFAOYSA-N
Pubchem ID :	165753

Safety of [ 23377-40-4 ]

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

Computational Chemistry of [ 23377-40-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	21
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	18
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	95.69
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	29.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	4.97
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	7.5
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	5.87
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.	4.24
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	6.56
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	5.83

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-5.24
Solubility	0.00173 mg/ml ; 0.00000575 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-7.95
Solubility	0.00000335 mg/ml ; 0.0000000112 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly 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	-6.71
Solubility	0.0000589 mg/ml ; 0.000000196 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly 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	Yes
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.	-2.81 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	1.0
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	1.0
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	0.0 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<2.0
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)	3.47

Application In Synthesis of [ 23377-40-4 ]

* 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 [ 23377-40-4 ]

[ 23377-40-4 ] Synthesis Path-Downstream 1~41

1
[ 110-52-1 ]
[ 23377-40-4 ]
[ 126614-35-5 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1812 - 1818.

2
[ 23377-40-4 ]
[ 126614-26-4 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1812 - 1818.
[2]Chemistry and Physics of Lipids,1996,vol. 83,p. 77 - 85.
[3]Antimicrobial Agents and Chemotherapy,2002,vol. 46,p. 991 - 995.
[4]Journal of Medicinal Chemistry,2010,vol. 53,p. 6825 - 6837.

3
[ 112-82-3 ]
[ 504-63-2 ]
[ 23377-40-4 ]

Yield	Reaction Conditions	Operation in experiment
88.4%	With potassium hydroxide; In dimethyl sulfoxide; N,N-dimethyl-formamide; at 20℃; for 16h;	In a 1000ml round bottom flask,Add n-hexadecyl bromide (2) 97.5 g (0.32 mol, 1 eq), 1,3-propanediol (3) 73.5 g (0.96 mol, 3 eq),DMSO 200ml,DMF 200ml andPotassium hydroxide 72g (1.28mol, 4eq), stirred at room temperature16h.After completion of the reaction, 500 ml of water was added to the reaction solution, then the pH was adjusted to neutrality with a 5M hydrochloric acid solution, and the mixture was extracted with ethyl acetate (500 ml×2). The organic layers were combined and the organic layer was washed with saturated brine (500 ml×2). ), collecting organic phase,Dry with 10 g of anhydrous sodium sulfate, filter, and concentrate the filtrate under reduced pressure to obtain 102 g of a yellow solid.Recrystallization of petroleum ether yielded 85 g of white flake-like crystals with a yield of 88.4%.
77%		General procedure: To a solution of 1,3-propanediol (19) (6.51 mL, 90 mmol) in dry DMF (40 mL) was added NaH (60% oil dispersion; 1.20 g, 30 mmol) in installments at 0 C and the mixture was stirred at room temperature for 10 min. Dodecyl bromide (4.80 mL, 20 mmol) and KI (3.32 g, 20 mmol) were added and the mixture was heated at 95 C for 4 h. After cooling, the mixture was poured into ice-water and extracted with AcOEt. The extracts were washed with brine, dried over Na2SO4 and evaporated. The resulting residue was purified by flash CC (silica gel; AcOEt/hexane, 1:2) to provide dodecyl ether 20a (3.38 g, 69%). Tetradecyl ether 20b (79%) and hexadecyl ether 20c (77%) were similarly prepared from 1,3-propanediol (19).
66.7%	With sodium hydroxide; In tetrahydrofuran; dimethyl sulfoxide; at 20℃; for 24h;	Add hexadecane bromide (1.52 g, 5 mmol) to the reaction flask.And 1,3-propanediol (1.14 g, 15 mmol),Add 5 ml of dimethyl sulfoxide and 5 ml of tetrahydrofuran to dissolve.Add sodium hydroxide (800mg, 20mmol)The reaction was carried out for 24 hours at room temperature.Dilute with 10 ml of water,Adjust the pH to neutral with 2M dilute hydrochloric acid,Extracted with ethyl acetate 3 times,Combine the organic phase,Washed with saturated brine and concentrated.Purified by silica gel column chromatography to give compound 1.0g, Yield: 66.7%.

References: [1]Patent: CN107936059,2018,A .Location in patent: Paragraph 0011; 0029; 0030.
[2]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 3658 - 3665.
[3]Patent: CN109485676,2019,A .Location in patent: Paragraph 0311; 0314; 0315; 0316.
[4]Phosphorus, Sulfur and Silicon and the Related Elements,2002,vol. 177,p. 2887 - 2893.
[5]Chemistry and Physics of Lipids,1996,vol. 83,p. 77 - 85.
[6]Molecular Therapy - Nucleic Acids,2017,vol. 8,p. 158 - 168.

4
[ 23377-40-4 ]
[ 103024-95-9 ]
[ 15074-54-1 ]
[ 268729-67-5 ]

References: [1]Nucleosides, nucleotides and nucleic acids,2000,vol. 19,p. 471 - 479.

5
[ 23377-40-4 ]
3-(hexadecyloxy)propyl phosphorodichloridate [ No CAS ]

References: [1]Phosphorus, Sulfur and Silicon and the Related Elements,2002,vol. 177,p. 2887 - 2893.

6
[ 23377-40-4 ]
[ 4712-55-4 ]
[ 136982-89-3 ]
[ 883989-38-6 ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2178 - 2189.

7
[ 23377-40-4 ]
[ 136982-89-3 ]
[ 15074-54-1 ]
Phosphoric acid 2-chloro-phenyl ester 3-hexadecyloxy-propyl ester (2R,4R)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-[1,3]dioxolan-2-ylmethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2178 - 2189.

8
[ 23377-40-4 ]
[ 31618-90-3 ]
P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]mono[3-(hexadecyloxy)propyl]ester sodium [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2010 - 2015.
[2]Antimicrobial Agents and Chemotherapy,2006,vol. 50,p. 2857 - 2859.

9
[ 928779-38-8 ]
[ 23377-40-4 ]
(Z)-3-(hexadecyloxy)propyl hydrogen 5-(6-amino-9H-purin-9-yl)pent-3-enylphosphonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27%	With dmap; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 20 - 80℃;	9-(5-Phosphono-pent-2-en-l-yl)-adenine mono-(3-hexadecyloxy-l- propyl) phosphonoester (16)A solution of compound 13 (0.12Og, 0.424 mmol), 3-hexadecyloxy- propan-1-ol (HDPOH) (0.191g, 0.64 mmol) and DMAP (0.078g, 0.64 mmol) in DMF (10 mL) was treated with DCC (0.262g, 1.26 mmol) at room temperature. The reaction mixture was warmed up to 8O0C and stirred for overnight. After concentration, the residue was purified with a gradient mixture of chloroform, methanol, ammonia water and water (80:20:1 :1 to 100:40:3:3) by silica gel column chromatography to give 0.065g of product 16 (0.115 mmol, 27% yield); 1H NMR (MeOH-^) 58.21 (s, IH), 8.19 (s, IH) 5.84-5.74 (m, IH), 5.65-5.57 (m, IH), 4.92 (d, J = 7.0 Hz, 2H), 3.94 (q, J = 6.2 Hz, 2H), 3.52 (t, J = 6.2 Hz, 2H), 3.37 (t, J = 6.6 Hz, 2H), 2.58-2.44 (m, 2H), 1.90-1.78 (m, 2H), 1.74-1.62 (m, 2H), 1.54-1.43 (m, 2H), 1.36-1.14 (m, 12H), 0.89 (t, J = 7.0 Hz, 3H); 31P NMR (MeOH-^) 525.89; MS (ESI) m/z 566 (M+H)+, 564 (M-HV.

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1771 - 1779.
[2]Patent: WO2006/137953,2006,A1 .Location in patent: Page/Page column 19; 53.

10
[ 928779-39-9 ]
[ 23377-40-4 ]
[ 928779-42-4 ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1771 - 1779.

11
[ 928779-47-9 ]
[ 23377-40-4 ]
C₂₈H₅₁N₂O₆P [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1771 - 1779.

12
[ 928779-48-0 ]
[ 23377-40-4 ]
(3Z)-3-(hexadecyloxy)propyl hydrogen 5-(4-amino-2-oxopyrimidin-1(2H)-yl)pent-3-enylphosphonate [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1771 - 1779.

13
[ 928779-49-1 ]
[ 23377-40-4 ]
C₂₉H₅₃N₂O₆P [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1771 - 1779.

14
[ 23377-40-4 ]
[ 161760-09-4 ]
P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]mono[3-(hexadecyloxy)propyl]ester sodium [ No CAS ]

References: [1]Tetrahedron,2007,vol. 63,p. 11391 - 11398.

15
((tosyloxy)methyl)phosphonic dichloride [ No CAS ]
[ 23377-40-4 ]
[ 959780-14-4 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; triethylamine; In dichloromethane; at -30 - 0℃;	General procedure: 4.1. General method A Bis isopropyl phosphonoethoxyethylchloride (1) (2.58 g,10.0 mmol) or bis isopropyl phosphonomethyltosylate (7) (3.50 g,10.0 mmol) in anhydrous acetonitrile (130 ml) was treated withbromotrimethylsilane (13 ml) overnight at room temperature.The mixture was then evaporated and codistilled with acetonitrile (3x25 mL), water (2x25 ml), ethanol (25 mL) and toluene (3 x 25 mL). The syrupy residue was dissolved in dichloromethane (50 ml) then DMF (0.1 ml) and oxalyl chloride (6.0 ml, 68.8 mmol) were added. The solution was gently refluxed (2 h), evaporated to dryness, and redissolved in dichloromethane (20 ml). The solution was cooled down to 0 C and treated slowly with pyridine (1.6 ml).The mixture was added to a cooled ( 30 C) solution of hexadecyloxypropanol (6.01 g, 20 mmol) in dichloromethane (100 ml) and triethylamine (8.7 ml). The mixture was allowed to reach 0C and kept at this temperature for3 h.The reactionmixturewas evaporated,codistilled with toluene (3 50 ml) and the residue was chromatographed on a silica gel column (400 g) in EtOAc/hexane (1:2/1:1). 4.1.2. Bis(hexadecyloxypropyl)phosphonomethyltosylate (8)Prepared similarly according to the published procedure [12]. Yield 6.94 g of syrup (83%). Identity was verified using authentic sample on TLC, Rf w0.3 (30% EtOAc/hexane).

References: [1]Tetrahedron,2007,vol. 63,p. 11391 - 11398.
[2]European Journal of Medicinal Chemistry,2012,vol. 55,p. 307 - 314,8.

16
[ 23377-40-4 ]
[ 1037071-06-9 ]
C₄₉H₉₃N₆O₆P [ No CAS ]

References: [1]Tetrahedron,2007,vol. 63,p. 11391 - 11398.

17
C₁₀H₁₅Cl₂N₄O₃P [ No CAS ]
[ 23377-40-4 ]
C₄₈H₉₃N₄O₇P [ No CAS ]

References: [1]Tetrahedron,2007,vol. 63,p. 11391 - 11398.

18
C₁₁H₁₅Cl₂N₆O₃P [ No CAS ]
[ 23377-40-4 ]
C₄₉H₉₃N₆O₇P [ No CAS ]

References: [1]Tetrahedron,2007,vol. 63,p. 11391 - 11398.

19
[ 23377-40-4 ]
C₃₈H₇₉O₅P [ No CAS ]

References: [1]Tetrahedron,2007,vol. 63,p. 11391 - 11398.

20
[ 23377-40-4 ]
3-(hexadecyloxy)propyl (S)-9-[3-hydroxy-2-(phosphonomethoxy)propyl]adenine sodium salt [ No CAS ]

References: [1]Antimicrobial Agents and Chemotherapy,2006,vol. 50,p. 2857 - 2859.
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 2010 - 2015.

21
[ 23377-40-4 ]
C₆₆H₇₉N₅O₇P^(1-)*Na⁽¹⁺⁾ [ No CAS ]

References: [1]Antimicrobial Agents and Chemotherapy,2006,vol. 50,p. 2857 - 2859.

22
[ 23377-40-4 ]
3-(hexadecyloxy)propyl (S)-9-[3-trityloxy-2-(phosphonomethoxy)propyl]-N⁶-trityladenine sodium salt [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2010 - 2015.

23
[ 23377-40-4 ]
Phosphoric acid 3-hexadecyloxy-propyl ester (2R,4R)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-[1,3]dioxolan-2-ylmethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2178 - 2189.

24
[ 23377-40-4 ]
(S)-2-{(3-Hexadecyloxy-propoxy)-[(2R,4R)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-[1,3]dioxolan-2-ylmethoxy]-phosphorylamino}-propionic acid methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2178 - 2189.

25
[ 23377-40-4 ]
{(3-Hexadecyloxy-propoxy)-[(2R,4R)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-[1,3]dioxolan-2-ylmethoxy]-phosphorylamino}-acetic acid methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2178 - 2189.

26
[ 23377-40-4 ]
(S)-2-{(3-Hexadecyloxy-propoxy)-[(2R,4R)-4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-[1,3]dioxolan-2-ylmethoxy]-phosphorylamino}-3-methyl-butyric acid methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2178 - 2189.

27
[ 23377-40-4 ]
[ 343248-25-9 ]

References: [1]Antimicrobial Agents and Chemotherapy,2002,vol. 46,p. 991 - 995.

28
[ 23377-40-4 ]
hexadecyloxypropyl-cidofovir [ No CAS ]

References: [1]Antimicrobial Agents and Chemotherapy,2002,vol. 46,p. 991 - 995.
[2]Patent: US2012/58976,2012,A1 .
[3]Patent: US2012/58976,2012,A1 .

29
[ 23377-40-4 ]
Phosphorochloridic acid (3S,8S,9S,10R,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester 3-hexadecyloxy-propyl ester [ No CAS ]

References: [1]Phosphorus, Sulfur and Silicon and the Related Elements,2002,vol. 177,p. 2887 - 2893.

30
[ 23377-40-4 ]
lithium salt of phosphoric acid [17-(1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hexadecyloxy-ethylester [ No CAS ]

References: [1]Phosphorus, Sulfur and Silicon and the Related Elements,2002,vol. 177,p. 2887 - 2893.

31
[ 23377-40-4 ]
[ 171346-60-4 ]

References: [1]Chemistry and Physics of Lipids,1996,vol. 83,p. 77 - 85.

32
[ 23377-40-4 ]
bis(trimethylsilyl) 3-hexadecyloxypropyl-1-phosphonate [ No CAS ]

References: [1]Chemistry and Physics of Lipids,1996,vol. 83,p. 77 - 85.

33
[ 23377-40-4 ]
C₂₈H₅₃N₃O₁₁P₂ [ No CAS ]

References: [1]Chemistry and Physics of Lipids,1996,vol. 83,p. 77 - 85.

34
[ 23377-40-4 ]
[ 126644-53-9 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1812 - 1818.

35
[ 23377-40-4 ]
[ 126614-18-4 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1812 - 1818.

36
[ 23377-40-4 ]
[ 126614-09-3 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1812 - 1818.

37
[ 23377-40-4 ]
[ 172293-43-5 ]
3'-azido-3',5'-dideoxythymidine-5'-phosphonic acid hexadecyloxypropyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; dicyclohexyl-carbodiimide; for 6h;Heating / reflux;	The phosphonate analog of AZT (3'-Azido-3'-5'-dideoxythymidine-5'-phosphonic acid) was synthesized using the published procedure: Hakimelahi, G. H.; Moosavi- Movahedi, A. A.; Sadeghi, M. M.; Tsay, S-C.; Hwu, J. R. Journal of Medicinal Chemistry, 1995 3 S, 4648-4659. The AZT phosphonate (1.65 g, 5 mmol) was suspended in dry pyridine (30 mL), then 3-hexadecyloxy-l-propanol (1.8 g, 6 mmol) and DCC (2.06 g, 10 mmol) were added and the mixture was heated to reflux and stirred for 6 h, then cooled and filtered. The filtrate was concentrated under reduced pressure and the residue was applied to a column of silica gel. Elution of the column with a 9:1 dichloromethane/methanol yielded 3'- azido-S'-S'-dideoxythymidine-S'-phosphonic acid, hexadecyloxypropyl ester.
	With pyridine; dicyclohexyl-carbodiimide; for 6h;Heating / reflux;	[0106] The phosphonate analog of AZT (3'-Azido-3'-5'-dideoxythymidine-5'-phosphonic acid) was synthesized using the published procedure: Hakimelahi, G. H.; Moosavi-Movahedi, A. A.; Sadeghi, M. M.; Tsay, S-C.; Hwu, J. R. Journal of Medicinal Chemistry, 1995 38, 4648-4659. [0107] The AZT phosphonate (1.65 g, 5 mmol) was suspended in dry pyridine (30 mL), then <strong>[23377-40-4]3-hexadecyloxy-1-propanol</strong> (1.8 g, 6 mmol) and DCC (2.06 g, 10 mmol) were added and the mixture was heated to reflux and stirred for 6 h, then cooled and filtered. The filtrate was concentrated under reduced pressure and the residue was applied to a column of silica gel. Elution of the column with a 9:1 dichloromethane/methanol yielded 3'-azido-3'-5'-dideoxythymidine-5'-phosphonic acid, hexadecyloxypropyl ester.

References: [1]Patent: WO2006/110656,2006,A2 .Location in patent: Page/Page column 43.
[2]Patent: US2004/19232,2004,A1 .Location in patent: Page/Page column 13.

38
[ 23377-40-4 ]
[ 106941-25-7 ]
3-(hexadecyloxy)propyl hydrogen [2-(adenin-9-yl)ethoxy]methylphosphonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; dicyclohexyl-carbodiimide; for 18h;Heating / reflux;	To a mixture of adefovir (1.36 g, 5 mmol) and 3-hexadecyloxy-l-propanol (1.8 g, 6 nunol) in dry pyridine was added DCC (2.06 g, 10 mmol). The mixture was heated to reflux and stirred 18 h then cooled and filtered. The filtrate was concentrated under reduced pressure and the residue was applied to a short column of silica gel. Elution of the column with 9:1 dichloromethane/methanol yielded hexadecyloxypropyl-adefovir (HDP-ADV) as a white powder.
	With pyridine; dicyclohexyl-carbodiimide; for 18h;Heating / reflux;	[0104] To a mixture of adefovir (1.36 g, 5 mmol) and <strong>[23377-40-4]3-hexadecyloxy-1-propanol</strong> (1.8 g, 6 mmol) in dry pyridine was added DCC (2.06 g, 10 mmol). The mixture was heated to reflux and stirred 18 h then cooled and filtered. The filtrate was concentrated under reduced pressure and the residue was applied to a short column of silica gel. Elution of the column with 9:1 dichloromethane/methanol yielded hexadecyloxypropyl-adefovir (HDP-ADV) as a white powder.

References: [1]Patent: WO2006/110656,2006,A2 .Location in patent: Page/Page column 43.
[2]Patent: US2004/19232,2004,A1 .Location in patent: Page/Page column 11; 12-13.

39
[ 212494-74-1 ]
[ 23377-40-4 ]
[ 212494-64-9 ]

Yield	Reaction Conditions	Operation in experiment
63%	With pyridine; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃;	Part A. 3'-azido-3'-deoxy-5'-O-[(diethoxyphosphono)carbonyl]thymidine (2a in Above Scheme) [00143] To a stirred solution of diethylphosphonoformic chloride (1.0 g, 5 mmol) in dry pyridine (35 mL) was added a solution of AZT (1.0 g, 3.75 mmol) and dimethylaminopyridine (0.25 g, 2 mmol). The mixture was stirred overnight. The mixture was filtered and the filtrate concentrated in vacuo. The residue was purified by flash column chromatography to yield 2a (1.29 g, 80%) as a foamy white solid. [00144] Part B. 3'-azido-3'-deoxy-5'-O-[(dihydroxyphosphono) carbonyl]thymidine (2b in above scheme) [00145] To a solution of diethyl phosphonate 2a (4.2 g, 9.7 mmol) in dry acetonitrile (30 mL) was added bromotrimethylsilane (10 g, 65 mmol) and the mixture was stirred one hour at room temperature. To the reaction mixture was added methanol (10 mL) and pyridine (5 mL) and the mixture was concentrated in vacuo to give the phosphonate 2b as a foamy solid which was used in the next step without further purification. [00146] Part C. 3'-azido-3'-deoxy-5'-)-[(hexadecyloxypropy)(hydroxy) phosphono(carbonyl]thymidine (2c in above scheme) [00147] To a solution of the free phosphate 2b (0.5 g, 1.3 mmol) in pyridine (30 mL) was added <strong>[23377-40-4]3-hexadecyloxy-1-propanol</strong> (0.75 g, 2.3 mmol) and the solution was cooled in an ice bath. A solution of dicyclohexyldiimide (1.0 g, 5 mmol) in dichloromethane (7 mL) was added dropwise with stirring and the mixture was left at room temperature overnight. The reaction mixture was filtered and the filtrate was concentrated in vacuo and the residue was purified by flash chromatography over silica gel using 80:20 (by vol.) CH2Cl2/MeOH to elute the coupled product 2c (540 mg, 63%).

References: [1]Patent: US6686462,2004,B2 .Location in patent: Page/Page column 29.

40
[ 23377-40-4 ]
[ 3743-07-5 ]
[ 212494-95-6 ]

Yield	Reaction Conditions	Operation in experiment
70%	With triethylamine; In dichloromethane; at -20 - 20℃; for 2.5h;	Part A. (Hexadecyloxypropoxy)dimethoxyphosphite (3a in Above Scheme) [00150] To a stirred solution of dimethylphosphorochloridite (0.9 g, 7 mmol) in dry CH2Cl2 (30 mL) cooled to -20 C. was added dropwise a CH2Cl2 solution of <strong>[23377-40-4]3-hexadecyloxy-1-propanol</strong> (2.1 g, 7 mmol) and triethylamine (0.9 g, 0.9 mmol) over 30 minutes. The mixture was allowed to warm to room temperature over 2 hours, then vacuum filtered to remove triethylamine hydrochloride. The filtrate was concentrated in vacuo and the residue purified by flash chromatography over silica gel using 9:1 (by vol.) hexane/ethyl acetate as the eluting solvent. Evaporation of the pure fractions yielded 1.96 g of 3a as a colorless oil (70%). [00151] Part B. (Hexadecyloxypropoxy)(methoxy)ethyloxycarbonylphosphonate (3b in Above Scheme) [00152] A mixture of 3a (1.96 g, 5 mmol) and ethyl chloroformate (10 mL) was stirred for 5 hours at room temperature. The ethyl chloroformate was evaporated in vacuo and the residue was purified by flash column chromatography over silica gel using 9:1 hexane:ethyl acetate to elute 1.8 g of 3b as a colorless oil (80%). [00153] Part C. Sodium 3'-azido-3'-deoxy-5'-O-(hexadecyloxypropoxy) (carbonyloxyphosphinyl)thymidine (3d in above scheme) [00154] PCl5 (0.9 g, 4.2 mmol) was added to a solution of 3b (1.8 g, 4 mmol) in dry CCl4 (15 mL) and the reaction mixture was heated to reflux for 3 hours. The unreacted PCl5 was decomposed by passing dry SO2 gas through the solution at room temperature for 5 minutes and the CCl4, SOCl2, and POCl3 were distilled off under high vacuum (40 C., 0.01-0.05 Torr). The residue was taken up in dry DMF (20 mL), and the solution was cooled to -50 C. in a dry ice-acetone bath. AZT (anhydrous, 1.07 g, 4 mmol) was dissolved in dry DMF (5 mL), and the solution was added all at once to the stirred DMF solution of the phosphonyl chloride reagent. When addition was complete, the reaction mixture was allowed to warm to room temperature and stirring was continued for 24 hours. The solvent was evaporated under reduced pressure, and the residue was purified by flash chromatography on silica gel (95:5 CHCl3/MeOH) to obtain 0.56 g of PFA-AZT triester 3c as a colorless solid (yield 20%). [00155] Aqueous sodium hydroxide (0.1 N, 0.5 mL) was added to a stirred suspension of the PFA-AZT triester 3c (560 mg) in ethanol (0.5 mL) and stirred for 1 hour at room temperature. The solid was collected by vacuum filtration, rinsed thoroughly with cold ethanol and recrystallized from ethanol to give 550 mg (90%) 3d as a white solid.

References: [1]Patent: US6686462,2004,B2 .Location in patent: Page/Page column 29.

41
C₈H₁₀ClO₅PS [ No CAS ]
[ 23377-40-4 ]
[ 864068-45-1 ]

Yield	Reaction Conditions	Operation in experiment
40%	In toluene; at 20℃;	To a solution of pyridinium toluenesulfonyloxymethylphosphonate (1. 0 g, 3. 0 mmol) in dry toluene (20 mL) was added oxalyl chloride (0. 39 mL, 4. 5 mmol) and N, N-DMF (0. 02 mL, 0. 3 mmol) in one portion. The solution was stirred at room temperature for 1 hour. Toluene and the excess oxalyl chloride were removed under vacuum. The residue was redissolved in toluene (10 mL). 3-Hexadecyloxy-1-propanol (0. 81 g, 2. 7 mmol) was added. The mixture was stirred at room temperature overnight. Triethyl ammonium hydrogen carbonate buffer (10 mL) was added to the mixture which was stirred for 30 min. Solvents were evaporated. The residue was dissolved in CHOC13 (50 mL), washed with water (2 x 10 mL) and the solvent evaporated to give 1 gram of crude product. The impurities were removed by flash column chromatography (silica gel, 15% EtOH/CH2Cl2) Yield = 0. 60 g (40%). IH NMR : (CDCl3)No. 0. 88 (t, 3H), 1. 25 (br s, 26H), 1. 46 (m, 2H), 1. 71 (p, 2H), 2. 46 (s, 3H), 3. 34 (t, 2H), 3. 80 (dd, 2H), 3. 98 (d, 2H), 7. 37 (d, 2H), 7. 76 (d, 2H).

References: [1]Patent: WO2005/87788,2005,A2 .Location in patent: Page/Page column 30.

Historical Records

Technical Information

• Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Heat of Combustion • Hydride Reductions • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Nomenclature of Ethers • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Amines • Preparation of Ethers • Reactions of Alcohols • Reactions of Ethers • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation

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[ 23377-40-4 ]

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P378
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Code	Phrase
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 23377-40-4

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CAS No.: 23377-40-4

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CAS No.: 23377-40-4

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CAS No.: 23377-40-4

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Medicinal Chemistry

Application In Synthesis of [ 23377-40-4 ]

[ 23377-40-4 ] Synthesis Path-Downstream 1~41

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Related Functional Groups of [ 23377-40-4 ]

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