2-(2-(6-chlorohexyloxy)ethoxy)ethanamine HCl | 2-(2-(6-chlorohexyloxy)ethoxy)ethanamine hydrochloride | Chlorides

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Quality Control of 2-(2-(6-chlorohexyloxy)ethoxy)ethanamine HCl Purity: 97% SDS Specification

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Product Details of 2-(2-(6-chlorohexyloxy)ethoxy)ethanamine HCl

CAS No. :	1035373-85-3
Formula :	C₁₀H₂₃Cl₂NO₂
M.W :	260.20
SMILES Code :	NCCOCCOCCCCCCCl.[H]Cl
Synonyms :	2-(2-(6-chlorohexyloxy)ethoxy)ethanamine hydrochloride
MDL No. :	MFCD32706550
InChI Key :	KRGPBUVQAULFOQ-UHFFFAOYSA-N
Pubchem ID :	89239696

Safety of 2-(2-(6-chlorohexyloxy)ethoxy)ethanamine HCl

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338

Application In Synthesis of 2-(2-(6-chlorohexyloxy)ethoxy)ethanamine HCl

* 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 [ 1035373-85-3 ]

[ 1035373-85-3 ] Synthesis Path-Downstream 1~35

1
[ 1035373-85-3 ]
C₄₁H₄₉N₃O₁₃S₃ [ No CAS ]
sodium 2-((1E,3Z)-3-(1-(6-(2-(2-(6-chlorohexyloxy)ethoxy)ethylamino)-6-oxohexyl)-1-methyl-9-sulfonato-5,6-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-2(4H)-ylidene)prop-1-enyl)-1-methyl-1-(4-sulfonatobutyl)-1,4,5,6-tetrahydropyrrolo[3,2,1-ij]quinolinium-9-sulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; for 4h;	[00196] Sodium 2-((l£,3Z)-3-(l-(6-(2-(2-(6-chlorohexyloxy)ethoxy)ethylamino)-6- oxohexyl)-l-methyl-9-sulfonato-5,6-dihydro-lH-pyrrolo[3,2,l-//]quinolin-2(4H)- ylidene)prop-l-enyl)-l-methyl-l-(4-sulfonatobutyl)-l,4,5,6-tetrahydropyrrolo[3,2,l- //]quinolinium-9-sulfonate (PBI 3838). To the above dye in the free acid form (60 mg, 0.078 mmol) dissolved in 5 mL DMF was added Λ/,Λ/,N',Λ/r'-Tetramethyl-O-(N-succinimidyl)uronium tetrafluoroborate (32.4 mg, 0.11 mmol) and 37.5 μL diisopropylethylamine. The reaction was stirred 0.5 hr in the dark before the addition of 2-(2-(6-chlorohexyloxy)ethoxy)ethanaminium chloride (28.0 mg, 0.11 mmol). The reaction was stirred for 4 hrs, diluted with water and purified by RP-ΗPLC giving desired product (85.0 mg, 46.7 %) as a blue solid. MS m/z calculated for C47H66 Cl3N3Na2Oi2S3 (M+HC1): 1076.3 Found 1076.5 (M +HCl, ESI+).

References: [1]Patent: WO2011/26085,2011,A2 .Location in patent: Page/Page column 60.

2
[ 34683-73-3 ]
[ 929-06-6 ]
[ 1035373-85-3 ]

References: [1]Angewandte Chemie - International Edition,2013,vol. 52,p. 3121 - 3125.
Angew. Chem.,2013,vol. 125,p. 3203 - 3207,5.

3
[ 1035373-85-3 ]
[ 669012-99-1 ]
[ 946082-11-7 ]

References: [1]Angewandte Chemie - International Edition,2013,vol. 52,p. 3121 - 3125.
Angew. Chem.,2013,vol. 125,p. 3203 - 3207,5.

4
[ 1035373-85-3 ]
[ 1439931-63-1 ]
[ 1439931-65-3 ]

Yield	Reaction Conditions	Operation in experiment
6 mg		Example 27. Bis(piperidineazepino)-5-((2-(2-((6-chlorohexyl)oxy)ethoxy)ethyl)sulfonyl) sulforhodamine (PBI [00188] A solution of bis(piperidineazepino)-3,5-bissulforhodamine (PBI 3904, 70 mg) in POCI3 (2 mL) and THF (2 mL) was stirred for 1 hour and then concentrated under reduced pressure. This crude sulfonyl chloride was dissolved in CH2C12 (5 mL), and triethylamine (0.23 mL) and 2-(2-((6-chlorohexyl)oxy)ethoxy)ethylamine HC1 (43 mg) were added. After stirring for 3 days, the reaction mixture was concentrated. The crude product was dissolved in DMF and purified by preparative HPLC (gradient of ACN in 0.1% TFA in H20) to provide the title compound (6 mg) as a blue solid: MS expected 840 (C43H54CI 3O8S2 , M+), found 840.

References: [1]Patent: WO2013/78244,2013,A1 .Location in patent: Paragraph 00187-00188.

5
[ 1035373-85-3 ]
C₃₅H₃₅N₂O₅⁽¹⁺⁾ [ No CAS ]
[ 1439931-49-3 ]

Yield	Reaction Conditions	Operation in experiment
1 mg		Example 21. Bis(piperidineazepino)-6-((2-(2-((6-chlor ohexyl)oxy)ethoxy)ethyl)- carbamoyl)rhodamine [00182] To a solution of bis(piperidineazepino)-6-carboxyrhodamine (10 mg) and diisopropylethylamine (0.02 mL) in DMF (1 mL), TSTU (8 mg) was added. After stirring for 1 minutes, 2-(2-((6-chlorohexyl)oxy)ethoxy)ethylamine HC1 (7 mg) was added, which was synthesized according to the procedure described in H. Benink, M. McDougall, D. Klaubert, G. Los, BioTechniques 2009, 47, 769-774 (which is incorporated by reference herein). After stirring another 30 minutes, the reaction mixture was purified by preparative HPLC (gradient of ACN in 0.1% TFA in H20) to provide the title compound (1 mg) as a blue solid: MS expected 769 (C45H55C1N306+, M+), found 769.

References: [1]Patent: WO2013/78244,2013,A1 .Location in patent: Paragraph 00181-00182.

6
[ 1035373-85-3 ]
[ 59-05-2 ]
[ 1613616-96-8 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; for 3h;	50 mg of methotrexate hydrate was stirred in 3 mL of DMF and treated with ED AC (63 mg, 330 umol) and triethylamine (77 uL, 550 umol). After 10 min, 12-chloro-3, 6-dioxo- dodecylamine hydrocholide (21.5 mg, 83 umol) was added. After 3 h, the product was isolated by preparative HPLC (2->50% MeCN in 0.1% aqueous formic acid). The appropriate fractions were concentrated and lyophilized to yield an orange solid. Calculated for M+H: 660.3; found 660.7

References: [1]Patent: WO2014/93671,2014,A1 .Location in patent: Page/Page column 25; 26.

7
[ 1035373-85-3 ]
C₄₀H₄₃N₇O₆ [ No CAS ]
C₅₀H₆₃ClN₈O₇ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25 mg	With O-(N-succinimidyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; for 36h;	Resorcinol (3.31 g, 30 mmol) was dissolved in 10 mL of DMF, and K2C03 (3.32 g, 24 mmol) added. The mixture was stirred until all solid had dissolved, and the reaction turned a dark brown. 6-Bromohexanoate ethyl ester (4.69 g, 21 mmol) was added all at once, the reaction stirred overnight, and then poured into 1 M HCl and extracted with 3 x 50 mL EtOAc. The combined organic layers were washed with brine, then adsorbed onto Celite and subjected to column chromatography eluting with 0->50% EtOAc in heptanes. Calculated for M+H: 254.1; found 253.8. Ethyl 6-(3-hydroxyphenoxy)hexanoate (0.96 g, 3.8 mmol) was dissolved in a mixture of MeOH and H20, and LiOH hydrate (639 mg, 15.2 mmol) added. After 2 h, the reaction was concentrated under reduced pressure and then acidified with 1 M HCl to give a white precipitate, which yielded 550 mg of a white solid after filtration and drying under vacuum. Calculated for M+H: 225.1; found 225.2 Ethyl 4-aminobenzoate (405 mg, 2.45 mmol) was stirred in 7.7 mL of a mixture of acetone/2 N HC1 in an ice bath. A solution of sodium nitrite (215 mg, 3.12 mmol) dissolved in 8 mL of H20 was added dropwise over 10 min, and the reaction was stirred for an additional 20 min. The reaction was then added dropwise over 20 min to a stirred solution of 6-(3-hydroxyphenoxy)hexanoate in 18 mL of 1 N NaOH in an ice bath, generating a dark red color. Stirring and cooling was continued for 40 min, and the reaction was then neutralized with 1 N HC1 and diluted with water. The resulting brown precipitate was collected by filtration and directly carried on to the next step. To a solution of the carboxylic acid from the previous step (50mg, 0.12 mmol) in DMF (4mL), 1 -( 1 -(4-(aminomethyl)phenyl)-3 -tertbutyl- 1 H-pyrazol-5 -yl)-3 -(naphthalen- 1 -yl) urea (50mg, 0.14mmol), ethyl dimethylaminopropylcarbodiimide (EDAC, 30mg, 0.16mmol) and 1-hydroxybenzotriazole (HOBt, 22mg, 0.16mmol) was added. After stirring for 40h, the reaction was partitioned between EtOAc and NaHC03 (sat. aq.), the layers separated and the organic layer washed with water and NaCl (sat. aq.), dried and concentrated. The resulting red solid was purified by preparative HPLC (10%->100% ACN in 0.1% aqueous TFA) and subsequent concentration yielded 44 mg of an orange solid. Calculated for M+H: 745, found 745. To a solution of the ester from the previous reaction (44mg, 0.06mmol) in THF (3mL), NaOH (IN, ImL) was added. After stirring for 8 days, the reaction was acidified and purified by preparative HPLC (10%>->100%> ACN in 0.1%> aqueous TFA) and subsequently concentrated to yield 25 mg of an orange solid. Calculated for M+H: 717, found 717. To a solution of the carboxylic acid (14mg, 0.02mmol) from the previous reaction in DMF (2mL), N,N,N',N'-Tetramethyl-O-(N-succinimidyl)uronium tetrafluoroborate (TSTU, 12mg, 0.04mmol) and diisopropylethylamine O. lmmol) was added. After stirring for 30min, 2-[2-(6-chloro-hexyloxy)-ethoxy]-ethylammonium hydrochloride (Promega, lOmg, 0.04mmol) was added. After stirring for 36h, the reaction was acidified and purified by preparative HPLC (10%>->100%> ACN in 0.1 % aqueous TFA) and subsequently concentrated to yield 25 mg of PBI 5131 as an orange solid. Calculated for M+H: 923, found 923.

References: [1]Patent: WO2014/93671,2014,A1 .Location in patent: Page/Page column 27; 28.

8
[ 1035373-85-3 ]
N-(9-(2,5-dicarboxyphenyl)-6-(4-(35,35-dimethyl-3,17,33-trioxo-4,7,10,13,16,22,25,28,34-nonaoxa-2,18,32-triazahexatriacontyl)piperidin-1-yl)-3H-xanthen-3-ylidene)-N-methylmethanaminium [ No CAS ]
N-(9-(2-carboxy-5-((2-(2-((6-chlorohexyl)oxy)ethoxy)ethyl)carbamoyl)phenyl)-6-(4-(35,35-dimethyl-3,17,33-trioxo-4,7,10,13,16,22,25,28,34-nonaoxa-2,18,32-triazahexatriacontyl)piperidin-1-yl)-3H-xanthen-3-ylidene)-N-methylmethanaminium [ No CAS ]

References: [1]Chemical Communications,2015,vol. 51,p. 4055 - 4058.

9
[ 1035373-85-3 ]
2,2'-(7-(1-carboxy-4-((4-isothiocyanatobenzyl)amino)-4-oxobutyl)-1,4,7-triazonane-1,4-diyl)diacetic acid [ No CAS ]
C₃₃H₅₃ClN₆O₉S [ No CAS ]

References: [1]Chemical Communications,2015,vol. 51,p. 4055 - 4058.

10
trans-4-cycloocten-yl 2,5-dioxo-1-pyrrolidinyl ester carbonic acid [ No CAS ]
[ 1035373-85-3 ]
(E)-cyclooct-4-en-l-yl (2-(2-((6-chlorohexyl)oxy)ethoxy)ethyl)carbamate [ No CAS ]