3-(Dimethylamino)-1,2-propanediol | Aliphatic Chain Hydrocarbons

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Structure of 623-57-4

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Quality Control of [ 623-57-4 ] Purity: 98% SDS Specification

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Product Details of [ 623-57-4 ]

CAS No. :	623-57-4
Formula :	C₅H₁₃NO₂
M.W :	119.16
SMILES Code :	OCC(O)CN(C)C
MDL No. :	MFCD00004714
InChI Key :	QCMHUGYTOGXZIW-UHFFFAOYSA-N
Pubchem ID :	79078

Safety of [ 623-57-4 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P501-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
Class:	8
UN#:	3267
Packing Group:	Ⅱ

Computational Chemistry of [ 623-57-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	8
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	3
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	31.37
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	43.7 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.69
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	-1.04
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	-1.1
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.65
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.9
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	-0.4

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	0.27
Solubility	224.0 mg/ml ; 1.88 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.	0.61
Solubility	486.0 mg/ml ; 4.08 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	0.35
Solubility	267.0 mg/ml ; 2.24 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.	-7.77 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	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<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.53

Application In Synthesis of [ 623-57-4 ]

* 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 [ 623-57-4 ]

[ 623-57-4 ] Synthesis Path-Downstream 1~54

1
[ 556-52-5 ]
[ 124-40-3 ]
[ 623-57-4 ]

References: [1]Journal of the American Chemical Society,1930,vol. 52,p. 1521,1527.
[2]Chemische Berichte,1899,vol. 32,p. 756.

2
[ 623-57-4 ]
[ 98-88-4 ]
1,2-bis-benzoyloxy-3-dimethylamino-propane [ No CAS ]

References: [1]Chemische Berichte,1882,vol. 15,p. 1153.
[2]Journal of the Chemical Society,1908,vol. 93,p. 1802.

3
[ 623-57-4 ]
[ 103-71-9 ]
phenyl-carbamic acid-(3-dimethylamino-2-hydroxy-propyl ester) [ No CAS ]

References: [1]Journal of the American Chemical Society,1930,vol. 52,p. 2115,2117.

4
[ 124-40-3 ]
[ 96-24-2 ]
[ 623-57-4 ]

References: [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1996,vol. 9,p. 2027 - 2034.
[2]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3147 - 3150.
[3]Chemische Berichte,1882,vol. 15,p. 1153.
[4]Patent: US2147226,1937, .

5
[ 623-57-4 ]
[ 107-13-1 ]
3,3'-(dimethylaminomethyl-ethanediyldioxy)-di-propionitrile [ No CAS ]

References: [1]Patent: US2326721,1941, .

6
[ 623-57-4 ]
[ 96-24-2 ]
[ 42714-35-2 ]

Yield	Reaction Conditions	Operation in experiment
> 90%	In ethanol; at 70℃;	EXAMPLE 1 Synthesis of Bis-(2.3-dihydroxypropyl)dimethylammonium Chloride General Procedure: Dimethylaminopropanediol (20 g, 0.168 moles) and 3-Chloropropane-1,2-diol (18.5 g, 0.168 moles) were stirred in ethanol (40 mL) at 70° C. until the reaction is complete. The reaction was monitored by LCMS. Upon completion, the reaction was allowed to cool and the solution was poured to a mixture of acetone:methyl-tert-butyl ether (2:1, 300 mL) to oil out the product. The Supernatant was decanted and product was washed with a mixture of acetone/methyl-tert-butyl ether (2*300 mL). The oil obtained was dried over high vacuum followed by freeze drying to obtain colorless oil/semisolid (>90percent yield). The pure product was characterized using 1H NMR, 13C NMR, and MS. Details on characterization as follows.
> 90%	In ethanol; at 70℃;	EXAMPLE 10 Synthesis of Bis-(2.3-dihydroxypropyl)dimethylammonium Chloride General Procedure: Dimethylaminopropanediol (20 g, 0.168 moles) and 3-Chloropropane-1,2-diol (18.5 g, 0.168 moles) were stirred in ethanol (40 mL) at 70° C. until the reaction is complete. The reaction was monitored by LCMS. Upon completion, the reaction was allowed to cool and the solution was poured to a mixture of acetone:methyl-tert-butyl ether (2:1, 300 mL) to oil out the product. The Supernatant was decanted and product was washed with a mixture of acetone/methyl-tert-butyl ether (2*300 mL). The oil obtained was dried over high vacuum followed by freeze drying to obtain colorless oil/semisolid (>90percent yield). The pure product was characterized using 1H NMR, 13C NMR, and MS. Details on characterization as follows.

References: [1]Patent: US2013/129645,2013,A1 .Location in patent: Paragraph 0054 - 0061.
[2]Patent: US2013/129644,2013,A1 .Location in patent: Paragraph 0056 - 0064.
[3]Archives Internationales de Pharmacodynamie et de Therapie,1949,vol. 79,p. 484.
Chemisches Zentralblatt,1949,vol. 120,p. 6977.

7
[ 623-57-4 ]
[ 74-88-4 ]
[ 90889-78-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	In dichloromethane; at 20℃; for 1h;	To 1 mol of <strong>[623-57-4]3-(dimethylamino)-1,2-propanediol</strong> 20 (1.2 g) dissolved in CH2Cl2 (5 mL), MeI (2 g, 1.5 mol) was added and the mixture stirred at rt for 1 h. The solution was then filtered and the filtrated recristalise in MeOH/Ether and dried in vacuo. (yield 100percent). The characterization data were consistent with the proposed structure.

References: [1]Patent: US2006/241071,2006,A1 .Location in patent: Page/Page column 54-55.
[2]Chemische Berichte,1899,vol. 32,p. 756.

8
[ 1120-71-4 ]
[ 623-57-4 ]
[ 119296-61-6 ]

References: [1]Journal of the American Chemical Society,1989,vol. 111,p. 3001 - 3006.

9
[ 623-57-4 ]
[ 199484-75-8 ]
[ 132630-37-6 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 7559 - 7562.

10
[ 623-57-4 ]
[ 141171-51-9 ]
[ 141171-52-0 ]

References: [1]Journal of the American Chemical Society,1992,vol. 114,p. 5086 - 5092.

11
[ 108-01-0 ]
[ 556-52-5 ]
[ 623-57-4 ]
3-(2-Dimethylamino-ethoxy)-propane-1,2-diol [ No CAS ]
3-(3-Dimethylamino-2-hydroxy-propoxy)-propane-1,2-diol [ No CAS ]
3-{2-Hydroxy-3-[(2-hydroxy-ethyl)-methyl-amino]-propoxy}-propane-1,2-diol [ No CAS ]
3-[3-(2-Dimethylamino-ethoxy)-2-hydroxy-propoxy]-propane-1,2-diol [ No CAS ]
3-[3-(3-Dimethylamino-2-hydroxy-propoxy)-2-hydroxy-propoxy]-propane-1,2-diol [ No CAS ]

References: [1]Journal of Organic Chemistry,1991,vol. 56,p. 2755 - 2758.

12
[ 623-57-4 ]
[ 112-82-3 ]
[ 127311-71-1 ]

References: [1]Bulletin des Societes Chimiques Belges,1992,vol. 101,p. 249 - 256.
[2]Journal of Organic Chemistry,1990,vol. 55,p. 3886 - 3890.

13
[ 623-57-4 ]
[ 13222-40-7 ]

References: [1]Nucleosides and Nucleotides,1995,vol. 14,p. 695 - 702.
[2]Journal of Medicinal Chemistry,1996,vol. 39,p. 3263 - 3268.

14
[ 623-57-4 ]
[ 80504-57-0 ]
(2,3-Dihydroxy-propyl)-dimethyl-[2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethoxy)-ethyl]-ammonium; iodide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 3412 - 3417.

15
[ 623-57-4 ]
[ 57-10-3 ]
[ 96326-74-8 ]

References: [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1996,vol. 9,p. 2027 - 2034.
[2]Chemistry and Physics of Lipids,2000,vol. 105,p. 189 - 191.
[3]Chemical Communications,2011,vol. 47,p. 12613 - 12615.

16
[ 623-57-4 ]
[ 364-44-3 ]
C₁₁H₁₃N₄O₈^(1-)*H⁽¹⁺⁾ [ No CAS ]

References: [1]Russian Journal of Organic Chemistry,1996,vol. 32,p. 1348 - 1352.

17
[ 623-57-4 ]
diethylamino-benzoic acid ethyl ester [ No CAS ]
4-diethylamino-benzoic acid-(3-dimethylamino-2-hydroxy-propyl ester) [ No CAS ]

References: [1]Patent: DE930329,1950, .

18
[ 143-07-7 ]
[ 623-57-4 ]
1-dimethylamino-2,3-bis-dodecanoyloxypropane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		l g of N,N-dimethylamino-l ,2-propanediol (8.3 mmoles) and 2.2 molar equivalent of alkyl acid chain were dissolved in methylene chloride while stirring at room temperature. Then, 0.1 g DMAP and 2.2 molar equivalent of DCC were added and the solution was stirred for 3-4 hours or until complete by TLC. Additional small portions of DCC were added if necessary to drive the reaction to completion. The solution was then filtered to remove the precipitated DCU and washed 2X with 1M HCl. The organic layer was collected and dried with sodium sulfate and solvent was removed by rotary evaporation. The di-substituted dimethylaminoglycerol product (1) was moved forward with no further purification.

References: [1]European Journal of Inorganic Chemistry,2015,vol. 2015,p. 5081 - 5088.
[2]Chemistry and Physics of Lipids,2000,vol. 105,p. 189 - 191.
[3]Chemical Communications,2011,vol. 47,p. 12613 - 12615.
[4]Patent: WO2012/24233,2012,A2 .Location in patent: Page/Page column 70.

19
[ 112-80-1 ]
[ 623-57-4 ]
[ 127512-29-2 ]

Yield	Reaction Conditions	Operation in experiment
88.9%		2.41 kg of Nu,Nu'-carbonyldiimidazole is dissolved at room temperature in 6.33 kg of dry acetonitrile. The resultant solution is heated to 25°C. Then 4.0 kg of oleic acid is pumped into the solution over a period of 60 minutes while the reaction temperature is regulated below 35°C by the variation of the addition speed (formation of carbon dioxide gas). After the addition is completed the reaction solution is stirred for additional 90 minutes at 30°C (gas evolution ended). Then 11 g of 1 ,8-diazabicyclo[5.4.0]undec-7-ene is added followed by a solution of 0.83 kg of racemic (R,S)-3-(dimethylamino)- 1 ,2-propanediol in 0.37 kg of dry acetonitrile. Stirring at 30°C is continued for 21 hours. The resultant emulsion is cooled to 25°C and stirring is stopped. Two layers appear. The lower layer is isolated, degassed at 1 mbar/25°C for 200 minutes and finally diluted with 11.7 kg n-heptane. To the solution is added 1.21 kg of basic aluminium oxide and the suspension is stirred for 3 hours at 0°C. The suspension is filtered and the filter residue is washed with 1.5 kg of n-heptane previously cooled down to 0°C. The combined filtrates are homogenized to yield 15.9 kg solution of 4.08 kg pure (2R,S)-DODAP in n-heptane (lot no. MBA-116, assay: 25.7percent, yield:88.9percent).
11.12 g	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In chloroform; at 20 - 30℃; for 1h;	<strong>[623-57-4]3-(dimethylamino)-1,2-propanediol</strong> 2.00 g (16.78 mmol, manufactured by Tokyo Chemical Industry Co., Ltd.), Oleic acid 9.48 g (33.56 mmol, Nisshin Oil Co., Ltd. "EXTRA OLEIN 99"), 4-dimethylaminopyridine 0.41 g (3.36 mmol, product of Koei Chemical Industry Co., Ltd.) was dissolved in 120 g of chloroform. There, 1-ethyl-3- (3-dimethylaminopropyl) carbodiimide hydrochloride 7.72 g (40.27 mmol, product of Tokyo Chemical Industry Co., Ltd.) And the mixture was stirred at 20 to 30 ° C. After 1 hour, it was washed with 120 g of ion exchange water and 120 g of 25 wtpercent saline, and 3.0 g of anhydrous magnesium sulfate was added to the organic layer and stirred. The magnesium sulfate was filtered off, The filtrate was desolvated with an evaporator to obtain DODAP (yield: 11.12 g, 17.16 mmol).

References: [1]Chemical Communications,2012,vol. 48,p. 5575 - 5577.
[2]Patent: WO2012/159704,2012,A1 .Location in patent: Page/Page column 15.
[3]Chemistry and Physics of Lipids,2000,vol. 105,p. 189 - 191.
[4]Chemical Communications,2011,vol. 47,p. 12613 - 12615.
[5]Patent: JP2016/108343,2016,A .Location in patent: Paragraph 0051.

20
[ 623-57-4 ]
[ 544-63-8 ]
[ 72719-84-7 ]

21
[ 623-57-4 ]
[ 57-11-4 ]
[ 121315-93-3 ]

References: [1]Chemistry and Physics of Lipids,2000,vol. 105,p. 189 - 191.
[2]Chemical Communications,2011,vol. 47,p. 12613 - 12615.

22
[ 623-57-4 ]
[ 112-71-0 ]
[ 175699-94-2 ]

References: [1]Tetrahedron Letters,2004,vol. 45,p. 2743 - 2746.

23
[ 623-57-4 ]
[ 88353-04-2 ]
1,12-dodecanedioic acid benzyl ester 2-(11-benzyloxycarbonylundecanoyloxy)-3-dimethylaminopropyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃; for 48h;	Dodecanedioic acid benzyl ester 2-(11-benzyloxycarbonyl-undecanoyloxy)-3-dimethylamino-propyl ester (29a) To an ice-cold solution of 24a (1.78 g, 5.5 mmol), 3-dimethylamino-propane-1,2-diol (0.3 mL, 2.5 mmol) and DMAP (catalytic amount) in DCM (15 mL) was slowly added a solution of DCC (1.1 g, 5.5 mmol) in DCM (5 mL). After the addition, the solution was warmed to room temperature and stirred for 2 days. The reaction mixture was then filtered to remove the insoluble DCU. Concentration of the filtrate followed by chromatography (50percent EtOAc/DCM to 100percent EtOAC) afforded 0.9 g (50percent yield) product as colorless oil. The characterization data were consistent with the proposed structure.

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 12196 - 12197.
[2]Patent: US2006/241071,2006,A1 .Location in patent: Page/Page column 58-59.
[3]Bioconjugate Chemistry,2011,vol. 22,p. 690 - 699.

24
[ 623-57-4 ]
[ 234081-98-2 ]
[ 783305-24-8 ]

Yield	Reaction Conditions	Operation in experiment
46%	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃; for 48h;	Dodecanedioic acid 2-(11-tert-butoxycarbonyl-undecanoyloxy)-3-dimethylamino-propyl ester tert-butyl ester (33) To an ice-cold solution of 26 (4.6 g, 16 mmol), 3-dimethylamino-propane-1,2-diol (0.9 mL, 7.6 mmol) and DMAP (catalytic amount) in DCM (40 mL) was slowly added a solution of DCC (4 g, 20 mmol) in DCM (10 mL). After the addition, the solution was warmed to room temperature and stirred for 2 days. The reaction mixture was then filtered to remove the insoluble DCU. Concentration of the filtrate followed by chromatography (50percent EtOAc/DCM to 100percent EtOAC) afforded 2.3 g (46percent yield) product as colorless oil. The characterization data were consistent with the chemical structure and formula.

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 12196 - 12197.
[2]Patent: US2006/241071,2006,A1 .Location in patent: Page/Page column 59-61.

25
[ 623-57-4 ]
[ 783305-26-0 ]
[ 794501-07-8 ]

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 12196 - 12197.

26
[ 623-57-4 ]
[ 108-24-7 ]
acetic acid 1-acetoxymethyl-2-dimethylamino-ethyl ester [ No CAS ]

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 12196 - 12197.

27
[ 51323-71-8 ]
[ 623-57-4 ]
[ 848982-36-5 ]

Yield	Reaction Conditions	Operation in experiment
67%		General procedure: Sodium hydride (38.6 mmol, 1.54 g, 60percent in oil) was charged in a 250 mL two-neck RB flask under nitrogen atmosphere and anhydrous THF (20 mL) was added to remove oil. The resulting suspension was stirred for 10 minutes and then the stirring was stopped to settle the sodium hydride solids. The supernatant liquid was removed with syringe and a fresh THF (100 mL) was added. To this slurry, a solution of 3-(dimethylamino)-propane-1,2-diol (14.9 mmol, 1.77 g) in THF (15 mL) was added dropwise for 10 minutes at RT. The resulting suspension was heated to reflux for 24 h. Then, a solution of methanesulfonic acid dodecyl ester (38.6 mmol, 10.2 g) in THF (22 mL) was added and again the mixture was heated to reflux for 5 days. Then, it was cooled to RT and the mixture was filtered through a 3-cm plug of celite while washing with ethyl acetate (1.0 L). The filtrate was removed under vacuum and the residue was partitioned between diethyl ether (250 mL) and 0.2M aqueous sodium hydroxide solution (250 mL). The two layers were separated and the organic layer was washed with water (200 mL), brine solution (200 mL), and dried over anhydrous magnesium sulfate. Filtration and concentration gave the light brown oil (7.93 g) which was purified using an ISCO (150 g) flash column chromatography to obtain 4.51 g (67percent yield) of (rac)-2,3-bis(dodecyloxy-propyl)-N,N-dimethyl-amine as a light yellow oil. ES(+)-HRMS m/e calcd. for C29H61NO2 (M+H)+ 456.4775, obsd. 456.4785.

References: [1]Patent: US2013/79383,2013,A1 .Location in patent: Paragraph 0149-0150.
[2]Il Farmaco,2004,vol. 59,p. 869 - 878.

28
[ 623-57-4 ]
[ 151671-34-0 ]
[ 848982-37-6 ]

References: [1]Il Farmaco,2004,vol. 59,p. 869 - 878.

29
[ 623-57-4 ]
[ 848982-34-3 ]
[ 849059-90-1 ]

References: [1]Il Farmaco,2004,vol. 59,p. 869 - 878.

30
[ 623-57-4 ]
[ 848982-35-4 ]
N,N-dimethyl-2,3-bis(4,8,13,17,21-pentamethyl-docosyloxy)propylamine [ No CAS ]

References: [1]Il Farmaco,2004,vol. 59,p. 869 - 878.

31
[ 13044-38-7 ]
[ 623-57-4 ]
[ 104162-47-2 ]

References: [1]Pharmaceutical Research,2005,vol. 22,p. 362 - 372.

32
[ 623-57-4 ]
[ 4202-38-4 ]
[ 860799-45-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3147 - 3150.

33
[ 623-57-4 ]
[ 112-96-9 ]
[ 860799-46-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3147 - 3150.

34
[ 623-57-4 ]
[ 506-24-1 ]
[ 496048-11-4 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 349 - 357.

35
[ 623-57-4 ]
[ 19307-18-7 ]
[ 873917-96-5 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 349 - 357.

36
[ 623-57-4 ]
[ 34494-26-3 ]
[ 873917-97-6 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 349 - 357.

37
[ 623-57-4 ]
oleyl toluenesulfonate [ No CAS ]
[ 104162-47-2 ]

References: [1]Synlett,2006,p. 2284 - 2286.

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 7 Synthesis of poly(monooleoylglyceride co succinate) liquid containing 5percent 3-dimethylamino-1,2-propanediol 40.1 g (112.5 mmoles) of glyceryl monooleate, 12.5 g (125 mmoles) of succinic anhydride and 1.5 g of 3-dimethylamino-1,2-propanediol (12.5 mmoles) were added to a dry 100 mL, single neck, round bottom flask along with 25 mul of stannous octoate. A stir bar was added and a nitrogen inlet adapter was attached. The reaction flask was placed in a room temperature oil bath and a nitrogen blanket was started. The temperature was raised to 150° C. and maintained for 6 hours. After 6 hours, the flask was removed from the oil bath to cool to room temperature. The polymer was a brown, transparent viscous liquid.
		EXAMPLE 8 Synthesis of poly(monooleoylglyceride co succinate) liquid containing 10percent 3-dimethylamino-1,2-propanediol 36.7 g (100 mmoles) of glyceryl monooleate, 12.5 g (125 mmoles) of succinic anhydride and 3.0 g of 3-dimethylamino-1,2-propanediol (25 mmoles) were added to a dry 100 mL, single neck, round bottom flask along with 25 mul of stannous octoate. A stir bar was added and a nitrogen inlet adapter was attached. The reaction flask was placed in a room temperature oil bath and a nitrogen blanket was started. The temperature was raised to 150° C. and maintained for 6 hours. After 6 hours, the flask was removed from the oil bath to cool to room temperature. The polymer was a brown, transparent viscous liquid.

39
chloromethylated polystyrene, substituted cross-linked polystyrene with 1.5% divinylbenzene, 18-50 mesh; monomers: polysterene; ClCH2OC2H5 [ No CAS ]
[ 623-57-4 ]
polymer, substituted cross-linked polystyrene with 1.5% divinylbenzene, 18-50 mesh; monomers: p-ClCH2-styrene, 0.74 mol fraction; [p-(HOCH2CH(OH)CH2N(CH3)2(1+)CH2)-styrene]Cl(1-), 0.21 mol fraction; styrene, 0.05 mol fraction [ No CAS ]

References: [1]Organic Letters,2000,vol. 2,p. 2157 - 2160.

40
chloromethylated polystyrene, substituted cross-linked polystyrene with 1.5% divinylbenzene, 18-50 mesh; monomers: polysterene; ClCH2OC2H5 [ No CAS ]
[ 623-57-4 ]
polymer, substituted cross-linked polystyrene with 1.5% divinylbenzene, 18-50 mesh; monomers: p-ClCH2-styrene, 0.50 mol fraction; [p-(HOCH2CH(OH)CH2N(CH3)2(1+)CH2)-styrene]Cl(1-), 0.45 mol fraction; styrene, 0.05 mol fraction [ No CAS ]

References: [1]Organic Letters,2000,vol. 2,p. 2157 - 2160.

41
chloromethylated polystyrene, substituted cross-linked polystyrene with 1.5% divinylbenzene, 18-50 mesh; monomers: polysterene; ClCH2OC2H5 [ No CAS ]
[ 623-57-4 ]
polymer, substituted cross-linked polystyrene with 1.5% divinylbenzene, 18-50 mesh; monomers: p-ClCH2-styrene, 0.30 mol fraction; [p-(HOCH2CH(OH)CH2N(CH3)2(1+)CH2)-styrene]Cl(1-), 0.65 mol fraction; styrene, 0.05 mol fraction [ No CAS ]

References: [1]Organic Letters,2000,vol. 2,p. 2157 - 2160.

42
[ 623-57-4 ]
[ 78-39-7 ]
[ 951247-78-2 ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4269 - 4278.

43
[ 623-57-4 ]
[ 951318-47-1 ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4269 - 4278.

44
[ 623-57-4 ]
[ 714192-23-1 ]

References: [1]Synlett,2006,p. 2284 - 2286.

45
[ 623-57-4 ]
{2,3-Bis-[((Z)-octadec-9-enyl)oxy]-propyl}-[2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethyl]-dimethyl-ammonium; bromide [ No CAS ]

References: [1]Synlett,2006,p. 2284 - 2286.

46
[ 623-57-4 ]
2,3-dioleoyloxy-N-[2-(spermine-carboxamido)ethyl]-N,N-dimethyl-1-propanaminum chloride [ No CAS ]

References: [1]Synlett,2006,p. 2284 - 2286.

47
[ 623-57-4 ]
({2,5-bis-[<i>tert</i>-butoxycarbonyl-(3-<i>tert</i>-butoxycarbonylamino-propyl)-amino]-pentanoylamino}-methyl)-(2,3-bis-octadec-9-enyloxy-propyl)-dimethyl-ammonium [ No CAS ]

References: [1]Synlett,2006,p. 2284 - 2286.

48
[ 623-57-4 ]
(2,3-bis-dodecylcarbamoyloxy-propyl)-ethyl-dimethyl-ammonium; iodide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3147 - 3150.

49
[ 623-57-4 ]
(2,3-bis-octadecylcarbamoyloxy-propyl)-ethyl-dimethyl-ammonium; iodide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3147 - 3150.

50
[ 623-57-4 ]
(2,3-diacetoxypropyl)trimethylammonium iodide [ No CAS ]

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 12196 - 12197.

51
[ 623-57-4 ]
[2,3-bis(11-benzylcarbamoylundecanoyloxy)propyl]trimethylammonium iodide [ No CAS ]

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 12196 - 12197.

52
[ 623-57-4 ]
C₆₉H₁₄₄N₂O₅⁽²⁺⁾*2Br^(1-) [ No CAS ]

References: [1]Tetrahedron Letters,2004,vol. 45,p. 2743 - 2746.
[2]Tetrahedron Letters,2004,vol. 45,p. 2743 - 2746.

53
[ 623-57-4 ]
C₇₆H₁₅₀N₂O₅⁽²⁺⁾*2Br^(1-) [ No CAS ]

References: [1]Tetrahedron Letters,2004,vol. 45,p. 2743 - 2746.

54
[ 623-57-4 ]
C₇₃H₁₅₂N₂O₇⁽²⁺⁾*2Br^(1-) [ No CAS ]

References: [1]Tetrahedron Letters,2004,vol. 45,p. 2743 - 2746.

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
[ 623-57-4 ]

Aliphatic Chain Hydrocarbons

A158624 [34004-36-9]

2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium chloride

Similarity: 0.95

A378775 [4402-32-8]

1-(Diethylamino)propan-2-ol

Similarity: 0.86

A627418 [6579-55-1]

1-((2-Hydroxyethyl)amino)propan-2-ol

Similarity: 0.77

A244050 [30315-46-9]

(S)-3-(tert-Butylamino)propane-1,2-diol

Similarity: 0.73

A182533 [622-93-5]

3-(Diethylamino)propan-1-ol

Similarity: 0.73

Alcohols

A158624 [34004-36-9]

2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium chloride

Similarity: 0.95

A378775 [4402-32-8]

1-(Diethylamino)propan-2-ol

Similarity: 0.86

A627418 [6579-55-1]

1-((2-Hydroxyethyl)amino)propan-2-ol

Similarity: 0.77

A159501 [30727-14-1]

1-Ethylpyrrolidin-3-ol

Similarity: 0.77

A198212 [13220-33-2]

N-Methyl-3-pyrrolidinol

Similarity: 0.77

Amines

A158624 [34004-36-9]

2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium chloride

Similarity: 0.95

A378775 [4402-32-8]

1-(Diethylamino)propan-2-ol

Similarity: 0.86

A627418 [6579-55-1]

1-((2-Hydroxyethyl)amino)propan-2-ol

Similarity: 0.77

A244050 [30315-46-9]

(S)-3-(tert-Butylamino)propane-1,2-diol

Similarity: 0.73

A182533 [622-93-5]

3-(Diethylamino)propan-1-ol

Similarity: 0.73

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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Response
Code	Phrase
P301	IF SWALLOWED:
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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.
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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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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

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
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H226	Flammable liquid and vapour
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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
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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H318	Causes serious eye damage
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H361d	Suspected of damaging the unborn child
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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

{[proInfo.proName]}

CAS No.: 623-57-4

{[proInfo.proName]}

CAS No.: 623-57-4

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[ 623-57-4 ] Synthesis Path-Downstream 1~54

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[ 623-57-4 ]

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{[proInfo.proName]}

CAS No.: 623-57-4

{[proInfo.proName]}

CAS No.: 623-57-4

Alternative Products

Product Details of [ 623-57-4 ]

Safety of [ 623-57-4 ]

Computational Chemistry of [ 623-57-4 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 623-57-4 ]

[ 623-57-4 ] Synthesis Path-Downstream 1~54

Related Products

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Technical Information

Categories

Related Functional Groups of [ 623-57-4 ]

Aliphatic Chain Hydrocarbons

Alcohols

Amines

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Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

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Related Functional Groups of
[ 623-57-4 ]