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N-Cyclohexyl-N'-[(N-methylmorpholinio)ethyl]carbodiimide tosylate

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Name

N-Cyclohexyl-N'-[(N-methylmorpholinio)ethyl]carbodiimide tosylate

EINECS 2491-17-0
CAS No. 2491-17-0 Density 1.1302 (rough estimate)
PSA 99.53000 LogP 3.90850
Solubility Soluble in water Melting Point 115-120 °C
Formula C14H26N3O.C7H7O3S Boiling Point N/A
Molecular Weight 423.577 Flash Point N/A
Transport Information N/A Appearance white to slightly yellow powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2491-17-0 (1-CYCLOHEXYL-3-(2-MORPHOLINOETHYL)CARBODIIMIDE METHO-P-TOLUENESULFONATE) Hazard Symbols IrritantXi
Synonyms

CME-carbodiimide;N-cyclohexyl-N-(2-(4-methyl-1,45-oxazinan-4-yl)ethyl)carbodiimide 4-methylbenzenesulfonate;Morpholinium, 4-[2-[ (cyclohexylcarbonimidoyl)amino]ethyl]-4-methyl-, salt with 4-methylbenzenesulfonic acid (1:1);Morpholinium, 4-[2-[ (cyclohexylimidocarbonyl)amino]ethyl]-4-methyl-, p-toluenesulfonate;CHM;CMCT;N-Cyclohexyl-N-.beta.-(methylmorpholinium)ethylcarbodiimide p-toluenesulfonate;1-Cyclohexyl 3-(2-morpholinoethyl)carbodiimide methotosylate;Morpholinium,4-[2-[(cyclohexylcarbonimidoyl)- amino]ethyl]-4-methyl-,salt with 4-methylbenzenesulfonic acid (1:1);

Article Data 4

N-Cyclohexyl-N'-[(N-methylmorpholinio)ethyl]carbodiimide tosylate Specification

The N-cyclohexyl-N-[2-(4-methyl-1-oxa-4-azoniacyclohex-4-yl)ethyl]methanediimine; 4-methylbenzenesulfonic acid is an organic compound with the formula C14H26N3O.C7H7O3S. The IUPAC name of this chemical is  N'-cyclohexyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine; 4-methylbenzenesulfonate. With the CAS registry number 2491-17-0, it is also named as 4-(2-{[(Cyclohexylimino)methylene]amino}ethyl)-4-methylmorpholin-4-ium 4-methylbenzenesulfonate. The product's categories are Biochemistry; Condensation & Active Esterification; Coupling Reactions (Peptide Synthesis); Peptide Synthesis; Synthetic Organic Chemistry.

Physical properties about N-cyclohexyl-N-[2-(4-methyl-1-oxa-4-azoniacyclohex-4-yl)ethyl]methanediimine; 4-methylbenzenesulfonic acid are: (1)ACD/LogP: -0.05; (2)ACD/LogD (pH 5.5): -0.05; (3)ACD/LogD (pH 7.4): -0.05; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 22.41; (7)ACD/KOC (pH 7.4): 22.41; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 33.95 Å2.

Preparation of N-cyclohexyl-N-[2-(4-methyl-1-oxa-4-azoniacyclohex-4-yl)ethyl]methanediimine; 4-methylbenzenesulfonic acid: this chemical can be prepared by cyclohexyl-(2-morpholin-4-yl-ethyl)-carbodiimide and toluene-4-sulfonic acid methyl ester. This reaction will need solvent diethyl ether at ambient temperature. The yield is about 83%.

N-cyclohexyl-N-[2-(4-methyl-1-oxa-4-azoniacyclohex-4-yl)ethyl]methanediimine; 4-methylbenzenesulfonic acid can be prepared by cyclohexyl-(2-morpholin-4-yl-ethyl)-carbodiimide and toluene-4-sulfonic acid methyl ester

Uses of N-cyclohexyl-N-[2-(4-methyl-1-oxa-4-azoniacyclohex-4-yl)ethyl]methanediimine; 4-methylbenzenesulfonic acid: it can be used to produce 8-chloro-1-(2,2-dimethyl-propyl)-6-naphthalen-1-yl-1,3,4,6-tetrahydro-benzo[c][1,5]thiazocin-2-one. It will need reagent CH2Cl2. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.N(=C=N\CC[N+]1(C)CCOCC1)\C2CCCCC2
(2)InChI: InChI=1/C14H26N3O.C7H8O3S/c1-17(9-11-18-12-10-17)8-7-15-13-16-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
(3)InChIKey: GBCAVSYHPPARHX-REWHXWOFAT
(4)Std. InChI: InChI=1S/C14H26N3O.C7H8O3S/c1-17(9-11-18-12-10-17)8-7-15-13-16-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10/h14H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
(5)Std. InChIKey: GBCAVSYHPPARHX-UHFFFAOYSA-M

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