702-79-4|1,3-Dimethyladamantane| Ambeed

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Structure of 702-79-4

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Quality Control of [ 702-79-4 ] Purity: 98% SDS Specification

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Product Details of [ 702-79-4 ]

CAS No. :	702-79-4
Formula :	C₁₂H₂₀
M.W :	164.29
SMILES Code :	CC12CC3CC(C1)CC(C)(C3)C2
MDL No. :	MFCD00074755
InChI Key :	CWNOIUTVJRWADX-UHFFFAOYSA-N
Pubchem ID :	12800

Safety of [ 702-79-4 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225
Precautionary Statements:	P210-P403+P235
Class:	3
UN#:	3295
Packing Group:	Ⅲ

Computational Chemistry of [ 702-79-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	0
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	52.94
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.79
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	4.62
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.61
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.	5.0
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	3.55
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.92

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.77
Solubility	0.028 mg/ml ; 0.00017 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.35
Solubility	0.00742 mg/ml ; 0.0000451 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	-2.93
Solubility	0.193 mg/ml ; 0.00117 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	Low
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	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	Yes
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	Yes
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.	-4.02 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	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	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)	4.0

Application In Synthesis of [ 702-79-4 ]

* 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 [ 702-79-4 ]

[ 702-79-4 ] Synthesis Path-Downstream 1~41

1
[ 64-18-6 ]
[ 702-79-4 ]
[ 14670-94-1 ]

References: [1]Chemische Berichte,1963,vol. 96,p. 213 - 219.

2
[ 702-79-4 ]
[ 941-37-7 ]

Yield	Reaction Conditions	Operation in experiment
92%	With aluminum (III) chloride; bromine; In 1,2-dichloro-ethane; at 15℃;	A) 59.9 g (0.345 mol) of bromine,Anhydrous aluminum trichloride 10 g (0.075 mol)1,2-dichloroethane (37.8 g) was added to the reactor to stir well;B) heating the reaction solution A to 15 C;C) 50 g (0.3 mol) of <strong>[702-79-4]1,3-dimethyladamantane</strong> was added to the mixture obtained in the step (b) to obtain a reaction mixtureIn the liquid B, the reaction process with 5% sodium hydroxide solution absorption;D) Add 400 g of saturated sodium bisulfite solution to the reaction solution B until the red color in the reaction solution completely disappeared,The organic phase C and the water phase D;E) The organic phase C was washed with 400 g of water and the washed organic phase C was dried with 20 g of anhydrous sodium sulfate;F) the organic phase C obtained in step (e) is distilled off to obtain the crude product E;G) crude product E was distilled under reduced pressure to give 1-bromo-3,5-dimethyl adamantane, yield 92%, gas chromatography purity ? 99%.
85%	With iron(III)-acetylacetonate; carbon tetrabromide; at 150℃; for 3h;Sealed tube; Inert atmosphere;	General procedure: The reactions were carried out in glass ampoules (20 mL) or in a pressure microreactor of stainless steel (17 mL). The results of parallel experiments were identical. Into the microreactor (ampoule) in an argon atmosphere was charged 0.3 mmol of Fe(acac)3, 10 mmol of initial adamantane, 10 mmol of CBr4, and 150 mmol of CH2Br2. The reactor was hermetically closed (the ampoule was sealed) and heated while stirring. On the completion of the reaction the reactor (ampoule) was cooled to room temperature, opened, the solvent was distilled off, the residue was crystallized from hexane or ethanol. Yields are given in respect to converted adamantane (adamantine derivatives) (GLC procedure, internal reference decene; correction factor for adamantane 1.09, for bromoadamantane 1.53). The structure of compounds obtained was proved by comparison with known samples and published data.
83%	In methanol;	A. Preparation of 1-Bromo-3,5-dimethyl Adamantane (I) Mix 0.5 mol of <strong>[702-79-4]1,3-dimethyl adamantane</strong> with a ten times excess of bromine (5 mol). Slowly heat and stir for 4 hrs under reflux. Subsequently, allow to cool and pour onto ice water. Decompose the excess bromine with sodium sulfite until discoloration of the aqueous solution. Then extract with ether, wash the combined organic phases with sodium bicarbonate solution, dry with magnesium sulfate, filter and evaporate to dryness under vacuum. Recrystallize the residue from methanol. (Yield: 83%).

	With bromine; at 25 - 51℃; for 12.5h;Product distribution / selectivity;	1,3 -Dimethyl adamantane (48.0 g) was added to reaction vessel followed by addition of bromine (67.36 mL, 4.5 equivalent) at 25-300C within 30 minutes. The reaction mixture was heated at 48-51 C and maintained for 12 Hrs. After heating for 12 Hrs, the reaction mixture was cooled to 10-150C and then methylene chloride (800 mL) was added at 5-100C. Reaction mixture was stirred at 5-100C for 30 minutes. To the reaction mixture water (1.5 L) was poured at 5-10 C within 1 Hr and stirred for 30 minutes. Sodium metabisulfte (70.0 g) was added within 2-3 Hrs and stirred for 30 minutes at 5-100C . After stirring the layers were settled for 30 minutes and then separated out. To the organic (MDC) layer solution of 1% sodium bicarbonate (500 mL) was added at 5-100C and stirred for 30 minutes and after stirring layers were settled and separated out. Further to the organic layer (MDC) Brine solution (500 mL) was added and stirred for 30 minutes at 5-100C. After stirring the layers were settled for 30 minutes and then separated out. Organic layer (MDC) was dried over anhydrous sodium sulfate and wash the bed with MDC (48 mL). Further MDC layer was distilled atmospherically below 600C and further traces of MDC was removed under vacuum for 1 Hr below 40 C to afford the title compound l-bromo-3,5-dimethyl adamantane.; Example 1 (b) : Preparation of l-Bromo-3,5-dimethyl adamantane with 6.5 equivalent of bromine 1,3 -Dimethyl adamantane (48.0 g) was added to reaction vessel followed by addition of bromine (97.36 mL, 6.5 equivalent) at 25-300C within 30 minutes. The reaction mixture was heated at 48-510C and maintained for 12 Hrs. After heating for 12 Hrs, the reaction mixture was cooled to 20-250C and then methylene chloride (800 mL) was added at 5-100C. Reaction mixture was stirred at 5-100C for 30 minutes. The <n="14"/>reaction mixture was poured into water (1.5 L) at 5-100C within 1 Hr and stirred for 30 minutes. Sodium metabisulfite (70.0 g) was added within 2-3 Hrs and stirred for 30 minutes at 5-100C. After stirring the layers were settled for 30 minutes and then separated out. To the organic (MDC) layer solution of 1% sodium bicarbonate (500 mL) was added at 5-100C and stirred for 30 minutes and after stirring layers were settled and separated out. Further to the organic layer (MDC) Brine solution (500 mL) was added and stirred for 30 minutes at 5-100C. After stirring the layers were settled for 30 minutes and then separated out. Organic layer (MDC) was dried over anhydrous sodium sulfate and wash the bed with MDC (48 mL). Further MDC layer was distilled atmospherically below 600C and further traces of MDC was removed under vacuum for 1 Hr below 400C to afford the title compound l-bromo-3, 5 -dimethyl adamantane.
	With bromine; at 20 - 80℃; for 14h;Inert atmosphere;Product distribution / selectivity;	Example 1[007O] A clean enameled reactor is inerted by purging 3 times with nitrogen. Temperature in the reactor is adjusted to 2O0C. 1.22 kmol of 1 ,3- dimethyladamantan is introduced into the reactor under nitrogen atmosphere. Consequently, 3.66 kmol of bromine is introduced into the reactor under constant agitation at 90 rpm. The reaction mass is heated up to 8O0C in approximately 8 hours under constant agitation at 90 rpm. The reaction mass is agitated for another 6 hours at 80C.105577P502PC [0071] A second reactor is prepared and the atmosphere in the reactor is inerted by purging the reactor 3 times with nitrogen. 7.9 kmol of formamide is introduced under nitrogen atmosphere at 22C into the reactor. Consequently, formamide is heated up to 75C under constant agitation at 100 rpm. The reaction mass in the first reactor is slowly, over a time period of 4 hours, transferred into the reactor containing formamide. The resulting mixture is agitated for 2 hours. After the preceding of 2 hours of agitation, the reactor is immediately cooled to 120C. Methylene chloride is introduced to this reactor at 12C. Immediately thereafter, bisulfite solution is prepared in a third reactor at 200C and consequently cooled down to 1O0C. Slowly, over a time period of 2-3 hours, the bisulfite solution is transferred under constant agitation at 100 rpm into the second reactor containing the reaction mass. After 15 minutes two phases are formed; the brown upper phase containing the product and the aqueous layer phase containing the salts. The two phases are separated. Separately, a sodium bicarbonate solution is prepared and introduced into the brown organic phase. After 30 minutes, the mass is rinsed with Water for Injection. 7.06 kmol of hydrochloric acid is introduced to the resulting reaction mass and is heated to until reflux (T=98- 108C). The resulting slurry is cooled immediately to 80C within 2.5 hours. The output is memantine HCI.
	With bromine;hydrogen bromide; acetic acid; at 25 - 55℃;	Example-1: Preparation of l-bromo-3,5-dimethyl adamantane[71] Charge <strong>[702-79-4]1,3-dimethyl adamantane</strong> (lOOgm. 0.6 moles) at 25-300C. Charge HBr inAcOH (1 ml) at 25-300C. Heat reaction mixture up to 50-550C. Add drop- wise bromine (124.7 ml, 2.41 moles) slowly at 50-550C. Maintain it for 12 hours at 50-550C. Distil out excess bromine atmospherically up to 85C. Cool down the reaction mixture to 25-300C. Add MDC (800 ml) into it. Stir for 30 minutes at 25-300C. Cool MDC reaction mixture to 5C. Added drop wise previously prepared 1500 ml 5% solution of sodium hydrosulfite in DM Water into reaction mixture. Separate the MDC layer and discard aqueous layer. Wash it twice with DM water (100 ml). Distil out MDC completely atmospherically up to 55C. Remove the traces of MDC under vacuum (50 - 100 mm) at 50-650C. Oily residue is obtained.[72] Results :-[73] Dry wt:- 140.0 g[74] Yield (%w/w):- 1.4[75] Purity:- 99.7%
	With bromine; for 16h;Reflux;	Example 3Preparation of 1-bromo-3,5-dimethyladamantane[0064] 1 , 3-dimethyladamantane containing 0.05% or less of the impurity 1 ,3,5, trimethyladamantane, as prepared in Example 2, is treated with bromine (3 equivalents) and heated to reflux for 16 h. The reaction mixture is cooled to about 15 0C and quenched with sodium bisulphite in methylene chloride. The aqueous layer is removed, and the organic layer is washed with water. The organic layer is concentrated in vacuo to yield 1-bromo-3,5-dimethyladamantane as an oil.
	With bromine; at 28℃; for 26.5h;	EXAMPLE 1; PREPARATION OF 1-BROMO-3.5-DIMETHYL ADAMANTANE (FORMULA III); 8.0 liters of bromine was taken into a reactor and 5.1 kg of 1 ,3-dimethyl adamantane was added into the reactor slowly at 28 C in 2.5 hours. The reaction mass was maintained at 28 C for 24 hours. Reaction completion was checked using a gas chromatographic technique. After the reaction was completed, the bromine was distilled off from the reaction mass at a temperature of below 40 C. After the completion of distillation, 13.4 kg of the title compound in the form of a residue was recovered from the reactor.Purity by GC: 98.35%,1 ,3-dimethyl adamantane: 0.53%.1-hydroxy-3,5-di methyl adamantane: 0.66%.
	With bromine; at 30℃; for 24h;Product distribution / selectivity;	EXAMPLE 7; PREPARATION OF 1-N-FORMYL-3.5-DIMETHYL ADAMANTANE (FORMULA VI); 13 liters of bromine was taken into a reactor and 8.3 kg of <strong>[702-79-4]1,3-dimethyl adamantane</strong> was added to it at 30 C. The reaction mass was maintained at 30 C for 24 hours. Reaction completion was checked using a gas chromatographic technique. 200 liters of formamide was taken in another reactor and the reaction mass from the previous reactor was added to it. The previous reactor was rinsed with 8 liters of formamide and added to the reaction mass. The temperature of the reaction mass was raised to 155 C. The reaction mass was maintained at 155 C for 8 hours. Reaction completion was checked using gas chromatography. After the reaction was completed, the reaction mass was cooled to 4 C and maintained for 1.5 hours. 125 liters of chilled water was added to the reaction mass at 4 C. 125 liters of dichloromethane was added to the reaction mass and the EPO <DP n="16"/>temperature was raised to 25 C. The reaction mass was then filtered over a celite bed and the bed was washed with 42 liters of dichloromethane. The filtrate was allowed to settle and the organic layer was separated. The aqueous layer was extracted with 124.5 liters of dichloromethane in two equal lots. The combined dichloromethane layer was washed with 166 liters of 10% aqueous solution of sodium bicarbonate in two equal lots. The dichloromethane layer was dried over sodium sulfate and distilled atmospherically to dryness at 40 C to yield 18.2 kg of the title compound.Purity by GC: 96.29% 1 ,3-dimethyl adamantane: less than 0.004%.1-hydroxy-3,5-dimethyl adamantane: 2.81 %.1-bromo-3,5-dimethyl adamantane: 0.05%.
		100 gm of <strong>[702-79-4]1,3-Dimethyladamantane</strong> was talcen into a 500 ml 4-necked RBF at room temperature (25-35C). 403 gm of bromine was added at 25-35C over 30-120 minutes and stirred for 10-20 minutes at room temperature .The temperature was raised to reflux (Temp: 60-660C.) and maintained at reflux for about 6 hrs. The reaction was monitored for completion. The reaction mass was cooled and excess bromine was distilled off completely under vacuum to get residue. The residue was cooled to room temperature (25-35C). Dichloromethane (400 ml) was added and stirred for 5-15 minutes to make clear solution. 10% Sodium metabisulphite solution (500ml) was added at RT over 15-60 min. Stirred for 30 minutes and separated the layers. With usual workup organic layer was separated. The organic layer was dried over anhydrous sodium sulphate, filtered and washed the bed with dichloromethane (50ml). Carbon treatment was given with usual workup and dichloromethane was distilled off completely to get l-Bromo-3,5-dimethyladamantane weight: 135 grams Purity by GC: 99.1%
120 g	With N-Bromosuccinimide; In dichloromethane; at 23℃; for 24h;	In a 5L reaction flask, 164g of dimethyl adamantane were added in sequence, 200g NBS and 2L of dichloromethane, React at room temperature for 24 h, Filter, filter cake washed to neutral, Drying and recrystallization of ethanol gave 120 g of pale yellow crystals.
125 g	With N-Bromosuccinimide; In dichloromethane; at 20℃; for 24h;	In the reaction flask, 164g of <strong>[702-79-4]1,3-dimethyl-adamantane</strong>, 200g of NBS and 2L of dichloromethane were sequentially added, and reacted at room temperature for 24 hours, filtered, and the filter cake was washed with water until neutral, and dried.The ethanol was recrystallized to give a pale yellow crystal of 125 g.

References: [1]Patent: CN104592034,2016,B .Location in patent: Paragraph 0092-0099.
[2]Asian Journal of Chemistry,2012,vol. 24,p. 5107 - 5110.
[3]Russian Journal of Organic Chemistry,2015,vol. 51,p. 184 - 187.
Zh. Org. Khim.,2015,vol. 51,p. 196 - 199.
[4]Patent: US5061703,1991,A .
[5]Journal of Medicinal Chemistry,1963,vol. 6,p. 760 - 763.
[6]Patent: WO2008/62472,2008,A2 .Location in patent: Page/Page column 12-13.
[7]Patent: WO2010/15415,2010,A1 .Location in patent: Page/Page column 16-17.
[8]Patent: WO2010/67252,2010,A1 .Location in patent: Page/Page column 6.
[9]Patent: WO2010/83996,2010,A1 .Location in patent: Page/Page column 20.
[10]Patent: WO2006/122238,2006,A1 .Location in patent: Page/Page column 11.
[11]Patent: WO2006/122238,2006,A1 .Location in patent: Page/Page column 14-15.
[12]Patent: WO2007/132476,2007,A2 .Location in patent: Page/Page column 5; 10; 14; 16.
[13]Patent: CN109251219,2019,A .Location in patent: Paragraph 0020; 0029; 0041-0044.
[14]Patent: CN109574856,2019,A .Location in patent: Paragraph 0033; 0035; 0053; 0054; 0055; 0056.

3
[ 108-31-6 ]
[ 702-79-4 ]
[ 119347-82-9 ]

References: [1]Synthesis,1988,p. 826 - 827.

4
[ 60-35-5 ]
[ 702-79-4 ]
[ 19982-07-1 ]

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1988,vol. 37,p. 757 - 759.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1988,p. 878 - 880.

5
[ 10519-97-8 ]
[ 702-79-4 ]
1,3-dimethyl-5-<3-<(trimethylsilyl)amino>propyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 2435 - 2438.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 2750 - 2753.

6
[ 768-90-1 ]
[ 75-76-3 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1981,vol. 17,p. 1203 - 1208.
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 1357 - 1363.
[2]Journal of Organic Chemistry USSR (English Translation),1981,vol. 17,p. 1203 - 1208.
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 1357 - 1363.

7
[ 768-90-1 ]
[ 75-76-3 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

8
[ 768-90-1 ]
[ 75-76-3 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

9
[ 768-90-1 ]
[ 75-76-3 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.
[2]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

10
[ 74-83-9 ]
[ 702-77-2 ]
[ 702-79-4 ]

References: [1]Journal of the American Chemical Society,1989,vol. 111,p. 8256 - 8262.

11
[ 75-76-3 ]
[ 935-56-8 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 768-91-2 ]

12
[ 75-76-3 ]
[ 935-56-8 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

13
[ 75-76-3 ]
[ 935-56-8 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

14
[ 75-76-3 ]
[ 281-23-2 ]
[ 702-79-4 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

15
[ 75-76-3 ]
[ 281-23-2 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]
[ 2109-06-0 ]
[ 30904-21-3 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

16
[ 75-76-3 ]
[ 281-23-2 ]
[ 702-79-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

17
[ 75-76-3 ]
[ 768-95-6 ]
[ 702-79-4 ]
[ 281-23-2 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.

18
[ 75-76-3 ]
[ 768-95-6 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1983,p. 297 - 300.
Zhurnal Organicheskoi Khimii,1983,vol. 19,p. 339 - 343.
[2]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1981,vol. 30,p. 2370.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1981,p. 2839.

19
[ 75-35-4 ]
[ 702-79-4 ]
[ 14202-14-3 ]
[ 17958-96-2 ]
[ 17837-78-4 ]

References: [1]Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.),1992,vol. 41,p. 1244 - 1246.
    Izvestiya Akademi Nauk, Seriya Khimicheskaya,1992,p. 1612 - 1615.
[2]Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.),1992,vol. 41,p. 1244 - 1246.
    Izvestiya Akademi Nauk, Seriya Khimicheskaya,1992,p. 1612 - 1615.
[3]Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.),1992,vol. 41,p. 1244 - 1246.
    Izvestiya Akademi Nauk, Seriya Khimicheskaya,1992,p. 1612 - 1615.

20
[ 1719-58-0 ]
[ 702-79-4 ]
1,3-dimethyl-5-<2-(dimethylchlorosilyl)ethyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 1368 - 1372.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 1544 - 1547.

21
[ 18146-00-4 ]
[ 702-79-4 ]
1,3-dimethyl-5-<3-(trimethyylsiloxy)propyl>adamantane [ No CAS ]
1,3-dimethyl-5,7-bis<3-(trimethylsiloxy)propyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 2435 - 2438.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 2750 - 2753.

22
[ 124-70-9 ]
[ 702-79-4 ]
[ 95601-39-1 ]

References: [1]Journal of general chemistry of the USSR,1984,vol. 54,p. 2322 - 2325.
Zhurnal Obshchei Khimii,1984,vol. 54,p. 2600 - 2603.

23
[ 124-70-9 ]
[ 702-79-4 ]
[ 95601-39-1 ]
1,3-dimethyl-5,7-bis<2-(dichloromethylsilyl)ethyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 1368 - 1372.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 1544 - 1547.

24
[ 124-70-9 ]
[ 702-79-4 ]
1,3-dimethyl-5,7-bis<2-(dichloromethylsilyl)ethyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1984,vol. 54,p. 2322 - 2325.
Zhurnal Obshchei Khimii,1984,vol. 54,p. 2600 - 2603.

25
[ 75-94-5 ]
[ 702-79-4 ]
[ 95601-37-9 ]

References: [1]Journal of general chemistry of the USSR,1984,vol. 54,p. 2322 - 2325.
Zhurnal Obshchei Khimii,1984,vol. 54,p. 2600 - 2603.

26
[ 75-94-5 ]
[ 702-79-4 ]
[ 95601-37-9 ]
1,3-dimethyl-5,7-bis<2-(trichlorosilyl)ethyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 1368 - 1372.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 1544 - 1547.

27
[ 7688-51-9 ]
[ 702-79-4 ]
1,3-dimethyl-5-<3-<bis(trimethylsilyl)amino>propyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 2435 - 2438.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 2750 - 2753.

28
[ 78-08-0 ]
[ 702-79-4 ]
[ 95601-43-7 ]
1,3-dimethyl-5,7-bis<(2-triethoxysilyl)ethyl>adamantane [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 1368 - 1372.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 1544 - 1547.

29
[ 702-79-4 ]
[ 13688-54-5 ]
1,3-dimethyl-5-<3-<(trimethyylsiloxy)carbonyl>propyl>adamantane [ No CAS ]
C₄₇H₉₀O₁₀Si₅ [ No CAS ]

References: [1]Journal of general chemistry of the USSR,1986,vol. 56,p. 2435 - 2438.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 2750 - 2753.
[2]Journal of general chemistry of the USSR,1986,vol. 56,p. 2435 - 2438.
Zhurnal Obshchei Khimii,1986,vol. 56,p. 2750 - 2753.

30
[ 702-79-4 ]
[ 33670-21-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 2252 - 2257.
[2]Journal of the American Chemical Society,1974,vol. 96,p. 2157 - 2164.
[3]Journal of the American Chemical Society,1989,vol. 111,p. 8256 - 8262.

31
[ 702-79-4 ]
[ 707-37-9 ]

Yield	Reaction Conditions	Operation in experiment
48.7%Chromat.	With ozone; In dichloromethane; at 2 - 10℃; for 10h;	Into a 300 mL round bottom flask, 3.28 g of DMA and 240 mL of dichloromethane were placed, a stirrer was put, and stirring was carried out using a magnetic stirrer.The flask was equipped with a thermometer and a glass gas introduction pipe, and the gas was passed through a cooling pipe, passed through a water trap, an ozone decomposition column, and exhausted. Cooling was carried out in the range of 2 to 10 C., and reaction was carried out while blowing ozone-containing gas through a glass tube.Conditions of the ozone generator are as follows. Ozone generator IO-4-2 made by Japan Ozone is flowed with oxygen at 6 L / h, the discharge voltage is 60 V, the discharge current is 2.5 A, and the concentration of the ozone-containing gas is measured Although it corresponds to DMA, it corresponds to a condition to distribute a large excess of ozone.A small amount of sampling was carried out every hour after starting the reaction, and the reaction was continued while tracking the composition change by GC-FID analysis.When 10 hours passed, DMA was 40.2 area% by area percentage method, DMAO was 47.8 area%, DMAD was 1.9 area%, with respect to the sum of peak areas other than acetic acid used as a solvent.When <strong>[702-79-4]1,3-dimethyladamantane</strong> was oxidized with ozone in dichloromethane solvent, the reaction was difficult to proceed.Google Translate for Business:Translator ToolkitWebsite TranslatorGlobal Mark
		Take 50g of <strong>[702-79-4]1,3-dimethyl adamantane</strong> into a three-neck bottle, Add 100ml of 1,2-dichloroethane, 53.5 g of bromine was added dropwise at room temperature. After the dropwise addition, the reaction solution was heated to 40 C for 2 hours. Add 80ml of water in one time, heat to 80 C and cool to room temperature during the reaction. Phase,The organic phase was washed with 5% sodium bisulfite. Wash with saturated sodium chloride solution, dry, A solution of 3,5-dimethyl-1-adamantanol in 1,2-dichloroethane was obtained by filtration.

References: [1]Organic Process Research and Development,2007,vol. 11,p. 268 - 269.
[2]Journal of the American Chemical Society,2000,vol. 122,p. 7390 - 7391.
[3]Russian Journal of Organic Chemistry,1993,vol. 29,p. 454 - 456.
    Zhurnal Organicheskoi Khimii,1993,vol. 29,p. 542 - 545.
[4]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 3230 - 3231.
[5]European Journal of Organic Chemistry,2007,p. 1474 - 1490.
[6]Russian Journal of Organic Chemistry,2014,vol. 50,p. 25 - 28.
    Zh. Org. Khim.,2014,vol. 50,p. 33 - 36,4.
[7]Russian Journal of Organic Chemistry,2009,vol. 45,p. 1137 - 1142.
[8]Petroleum Chemistry,1997,vol. 37,p. 390 - 396.
[9]Chemical Communications,2018,vol. 54,p. 6772 - 6775.
[10]Petroleum Chemistry,1997,vol. 37,p. 390 - 396.
[11]Journal of the American Chemical Society,1974,vol. 96,p. 2157 - 2164.
[12]Patent: JP2016/196436,2016,A .Location in patent: Paragraph 0049.
[13]Patent: CN104592034,2016,B .
[14]Russian Journal of Organic Chemistry,2017,vol. 53,p. 971 - 976.
    Zh. Org. Khim.,2017,vol. 53,p. 959 - 964,5.
[15]Patent: CN108218720,2018,A .Location in patent: Paragraph 0017; 0018.
[16]Patent: WO2006/122238,2006,A1 .
[17]Patent: WO2006/122238,2006,A1 .
[18]Patent: CN109251219,2019,A .

32
[ 702-79-4 ]
[ 125282-04-4 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 1224 - 1227.

33
[ 702-79-4 ]
[ 101821-77-6 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid; for 3h;Cooling;	Fuming nitric acid (3.2 L, 78 mol) was added at 20-25C to <strong>[702-79-4]1,3-dimethyladamantane</strong> 2 (1.1 L,6 mol) during a period of 2 h under effective cooling, and the reaction mixture was stirred for1 h. Reaction completion was monitored by GC.* Acetone cyanohydrin 3 (2.2 L, 24 mol) was added to reactionmixture during a period of 3 h at 20-25C. The resulting mixture was stirredfor 30 min at 20-25C. Reaction completion was monitored by GC. The solution wascooled to 10C, and a solution of urea (360 g, 6 mol) in aqueous ammonia (25%) (9 L) wasadded. The resulting mixture was refluxed (110C) for 7 h (hydrolysis completion was monitoredby GC),* then cooled to 50C and aqueous ammonia (25%) (8 L) was added to pH 11with cooling. The product 6 was extracted with toluene (5 L) at 50-60C. Aqueous HCl (36%)(700 mL) was added to the toluene layer. The suspension was cooled to room temperature andthe precipitate filtered off. The wet cake was washed with toluene and dried under vacuum(yield 1184 g, 92%). The product was recrystallized from water (4.7 L). Yield of memantinehydrochloride 1 after recrystallization 1131 g (87%), GC purity 99.90%.
	With nitric acid; In acetic acid; at 15 - 20℃; for 1h;	General procedure: Compound 1a-1e or 1p-1s, 15 g, was dispersed in25 mL of glacial acetic acid, and 10 equiv of fuming nitric acid was added dropwise with stirring at 15-20C. The mixture was stirred for 1 h at 20C, and a solution of 5 g of urea in 120 mL of 15% aqueous acetic acid was slowly added dropwise with vigorous stirring, maintaining the temperature no higher than25C. The mixture was then slowly heated to 100C,kept for 1 h at that temperature, and cooled to 50C,and 40% aqueous sodium hydroxide was added to pH 10. The mixture was cooled to room temperature,and the precipitate was filtered off and recrystallized.

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1985,vol. 34,p. 1980 - 1982.
    Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1985,p. 2141 - 2143.
[2]Pharmaceutical Chemistry Journal,1992,vol. 26,p. 616 - 618.
    Khimiko-Farmatsevticheskii Zhurnal,1992,vol. 26,p. 58 - 59.
[3]Organic Preparations and Procedures International,2017,vol. 49,p. 155 - 162.
[4]Russian Journal of Organic Chemistry,2017,vol. 53,p. 971 - 976.
    Zh. Org. Khim.,2017,vol. 53,p. 959 - 964,5.

34
[ 702-79-4 ]
[ 82833-87-2 ]

References: [1]Journal of general chemistry of the USSR,1982,vol. 52,p. 814 - 815.
Zhurnal Obshchei Khimii,1982,vol. 52,p. 933 - 934.

35
[ 702-79-4 ]
[ 131211-29-5 ]

References: [1]Journal of general chemistry of the USSR,1990,vol. 60,p. 1603 - 1606.
Zhurnal Obshchei Khimii,1990,vol. 60,p. 1795 - 1799.

36
[ 702-79-4 ]
[ 101821-80-1 ]

References: [1]Pharmaceutical Chemistry Journal,1992,vol. 26,p. 616 - 618.
Khimiko-Farmatsevticheskii Zhurnal,1992,vol. 26,p. 58 - 59.

37
[ 1678-91-7 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 493-02-7 ]
[ 770-69-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of applied chemistry of the USSR,1984,vol. 57,p. 1545 - 1546.
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation),1984,vol. 57,p. 1657 - 1659.

38
[ 696-29-7 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 493-02-7 ]
[ 770-69-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of applied chemistry of the USSR,1984,vol. 57,p. 1545 - 1546.
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation),1984,vol. 57,p. 1657 - 1659.

39
[ 1678-98-4 ]
[ 702-79-4 ]
[ 1687-36-1 ]
[ 493-02-7 ]
[ 770-69-4 ]
[ 707-35-7 ]
[ 768-91-2 ]

References: [1]Journal of applied chemistry of the USSR,1984,vol. 57,p. 1545 - 1546.
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation),1984,vol. 57,p. 1657 - 1659.

40
[ 707-37-9 ]
[ 702-79-4 ]
[ 33670-21-2 ]
[ 33794-98-8 ]

References: [1]Journal of Organic Chemistry,1983,vol. 48,p. 2762 - 2765.
[2]Journal of Organic Chemistry,1983,vol. 48,p. 2762 - 2765.

41
[ 2146-36-3 ]
[ 702-79-4 ]

Yield	Reaction Conditions	Operation in experiment
75%	With hydrogen fluoride; boron trifluoride;Autoclave;	Example 2 [0041] A reaction was carried out under substantially the same conditions as those in Example 1 except that HF and BF3 recovered in Example 1 were used. The yield of 1,3-dimethyladamantane was 75%, and deactivation of the catalysts was not observed. Like in Example 1, no high boiling point compound was observed.
	With hydrogenchloride; aluminum (III) chloride; In water; at 80 - 120℃; for 16h;Industry scale;	Example 2Preparation of 1, 3-dimethyladamantane[0063] Acenaphthene is washed with bentonite in toluene, followed by a second wash with cyclohexene. The acenaphthene is then hydrogenated over Raney Nickel at 150 bar at a temperature of 140 to 180 0C. The catalyst is filtered off and the crude perhydroacenaphthene (240 kg) is treated with AICI3 (45 kg) and HCI (100 ml_) at 80 to 90 0C for 4 h. The reaction mixture is then heated to 120 0C for 8 h. An additional 100 ml_ of hydrochloric acid and an additional 5 kg of AICI3 are added and the reaction mixture is heated to 80 to 900C for 4 h. The crude 1 , 3-dimethyladamantane is purified via fractional distillation on a DN 300 column with oriented Sulzer type packing providing a minium of 60 theoretical plates, with the temperature profile being dependent on column pressure. The critical point is estimated on the basis of trend and is confirmed by analytical control. 1 ,3-Dimethyladamantane containing 0.05% or less of the impurity 1 ,3,5, trimethyladamantane is obtained in about 75% yield.
	With aluminum (III) chloride; at 80 - 100℃; for 15h;Large scale;	To 1000L enamel reactor to join500kgFull hydrogen acenaphthenewith150kgAnhydrous aluminum trichloride, heated to 80 C.Use 80 to 100 C hot water medium to maintain the reaction temperature, And then water was added dropwise at a rate of 100 ml per hour, and the reaction was terminated after dropping for 15 hours.The reaction solution was slowly added to another reactor equipped with 500 L of frozen water, and the reaction solution was added at 40 C. The lower aqueous phase was separated and the upper organic phase was washed once again with 500 L of sodium carbonate solution and 500 L of water , The upper organic phase was 1,3-dimethyl adamantane crude, the yield was 73.5%.

References: [1]Journal of Chemical Thermodynamics,2001,vol. 33,p. 733 - 744.
[2]Patent: US2013/225889,2013,A1 .Location in patent: Paragraph 0041.
[3]Russian Journal of Organic Chemistry,2013,vol. 49,p. 1273 - 1278.
Zh. Org. Khim.,2013,vol. 49,p. 1290 - 1295,6.
[4]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1986,vol. 35,p. 2061 - 2064.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1986,p. 2256 - 2259.
[5]Journal of Chemical Thermodynamics,2000,vol. 32,p. 1311 - 1317.
[6]Patent: WO2010/83996,2010,A1 .Location in patent: Page/Page column 20.
[7]Patent: CN103910594,2016,B .Location in patent: Paragraph 0008-0010.

Historical Records

Technical Information

• Halogenation • Heat of Combustion • Reactions of Amines

Related Functional Groups of
[ 702-79-4 ]

Aliphatic Cyclic Hydrocarbons

A223157 [770-71-8]

Adamantan-1-ylmethanol

Similarity: 0.64

A357021 [826-45-9]

Bicyclo[2.2.2]octane-1,4-diyldimethanol

Similarity: 0.64

A246139 [849671-56-3]

Spiro[2.5]octan-6-ylmethanol

Similarity: 0.60

A263797 [98-52-2]

4-(tert-Butyl)cyclohexanol

Similarity: 0.60

A519007 [932-01-4]

4,4-Dimethylcyclohexanol

Similarity: 0.60

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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

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CAS No.: 702-79-4

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