N-Cyclohexyltaurine supplier

Name
N-Cyclohexyltaurine
EINECS 203-115-6
CAS No. 103-47-9
Article Data6
CAS DataBase
Density 1.23 g/cm³
Solubility water: 0.5 M at 20 °C, clear, colorless
Melting Point >300 °C
Formula C₈H₁₇NO₃S
Boiling Point
Molecular Weight 207.294
Flash Point
Transport Information
Appearance white crystalline powder
Safety 26-28-24/25-16
Risk Codes 36-20/22
Molecular Structure
Hazard Symbols Xi,Xn
Synonyms 2-[N-Cyclohexylamino]ethanesulfonic acid;CHES;N-Cyclohexyl-2-aminoethanesulfonic acid;NSC 120726;Taurine,N-cyclohexyl- (7CI,8CI);2-(Cyclohexylamino)ethanesulfonic acid;
PSA 74.78000
LogP 2.26820

Synthetic route

: 108-91-8
cyclohexylamine

: 107-06-2
1,2-dichloro-ethane

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

Conditions

Conditions	Yield
Stage #1: cyclohexylamine With copper; sodium sulfite In ethanol; water Reflux; Stage #2: 1,2-dichloro-ethane In ethanol; water at 65℃; for 3h;	86%

: 3851-91-0
ethene-sulfonate d'isopropyle

: 108-91-8
cyclohexylamine

2) HCl: 2) HCl

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

Conditions

Conditions	Yield
1) MeOH, 0 deg C; 2) 10 deg C; 70 deg C, 18 h; Yield given. Multistep reaction;

...Expand

: 108-91-8
cyclohexylamine

: 15484-44-3
Na-salt of 2-chloroethane-1-sulfonic acid

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

Conditions

Conditions	Yield
In water at 50℃; for 6h; Reflux;	10.9 g

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 85582-50-9
2-cyclohexyl-1,2-thiazetidine 1,1-dioxide

Conditions

Conditions	Yield
	76%
With phosphorus pentachloride; ammonia; water; trichlorophosphate 1.) 60 deg C, 2.) CHCl3, 10-15 deg C, 24 h; Yield given. Multistep reaction;
Multi-step reaction with 2 steps 1: 65 percent / PCl5, POCl3 / 90 °C 2: 94 percent / Na2CO3 / ethyl acetate / 48 h / 110 °C View Scheme

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 103020-61-7
2-Cyclohexylamino-ethanesulfonyl chloride; hydrochloride

Conditions

Conditions	Yield
With phosphorus pentachloride; trichlorophosphate at 90℃;	65%

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: (E)-4-(α-aminobenzylidene)-2-cyclohexyl-1,2-thiazetidine 1,1-dioxide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 76 percent 2: 1.) n-BuLi / 1.) THF, -78 deg C, 45 sec, 2.) THF, 30 min View Scheme

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 148588-19-6
(E)-4-(α-amino-4-chlorobenzylidene)-2-cyclohexyl-1,2-thiazetidine 1,1-dioxide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 76 percent 2: 1.) n-BuLi / 1.) THF, -78 deg C, 45 sec, 2.) THF, 30 min View Scheme

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: (E)-4-(α-acetamido-4-chlorobenzylidene)-2-cyclohexyl-1,2-thiazetidine 1,1-dioxide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 76 percent 2: 1.) n-BuLi / 1.) THF, -78 deg C, 45 sec, 2.) THF, 30 min 3: 23 percent / pyridine / diethyl ether / 1.) 15 min, cooling, 2.) RT, 14 h View Scheme

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: (E)-2-cyclohexyl-4-(α-phenylacetamido-4-chlorobenzylidene)-1,2-thiazetidine 1,1-dioxide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 76 percent 2: 1.) n-BuLi / 1.) THF, -78 deg C, 45 sec, 2.) THF, 30 min 3: 27 percent / pyridine / diethyl ether / 1.) 15 min, cooling, 2.) RT, 14 h View Scheme

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: (E)-2-cyclohexyl-4-(α-phenoxyacetamido-4-chlorobenzylidene)-1,2-thiazetidine 1,1-dioxide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 76 percent 2: 1.) n-BuLi / 1.) THF, -78 deg C, 45 sec, 2.) THF, 30 min 3: 43 percent / pyridine / diethyl ether / 1.) 15 min, cooling, 2.) RT, 14 h View Scheme

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 1-ethyl-3-methylimidazolium hydroxide

: 1612259-41-2
C6H11N2(1+)*C8H16NO3S(1-)

Conditions

Conditions	Yield
In water at 20℃; for 12h;

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 75-59-2
tetramethyl ammoniumhydroxide

: 122732-69-8
C4H12N(1+)*C8H16NO3S(1-)

Conditions

Conditions	Yield
In water at 20℃; for 12h;

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 77-98-5
tetraethylammonium hydroxide

: 122732-70-1
C8H20N(1+)*C8H16NO3S(1-)

Conditions

Conditions	Yield
In water at 20℃; for 12h;

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 2052-49-5
tetra(n-butyl)ammonium hydroxide

: 113599-04-5
2-Cyclohexylamino-ethanesulfonatetetrabutyl-ammonium;

Conditions

Conditions	Yield
In water at 20℃; for 12h;

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: 123-41-1
cholin hydroxide

: cholinium 2-(cyclohexylamino)ethanesulfonate

Conditions

Conditions	Yield
In aq. buffer for 12h;

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: TPO chloride

: C31H37NO5PS(1-)*K(1+)

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile Reflux;

: 103-47-9
2-(cyclohexylamino)ethanesulfonic acid

: (3,5-bis(chloromethyl)-2,4,6-trimethylphenyl)(diphenylphosphoryl)methanone

: C40H53N2O8PS2(2-)*2K(1+)

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile Reflux;

N-Cyclohexyltaurine Specification

The N-Cyclohexyltaurine, with the CAS registry number 103-47-9, is also known as Ethanesulfonic acid, 2-(cyclohexylamino)-. It belongs to the product categories of Pharmaceutical Intermediates; Buffer. Its EINECS registry number is 203-115-6. This chemical's molecular formula is C₈H₁₇NO₃S and molecular weight is 207.29. What's more, both its IUPAC name and systematic name are the same which is called 2-(Cyclohexylamino)ethanesulfonic acid. It is a buffering agent. Typically appears as a white crystalline powder. Decomposition or burning may produce toxic fumes such as carbon monoxide, carbon dioxide, nitrogen oxides and sulfur oxides. This chemical can be prepared by 2, 5-Dimethylfuran. This reaction needs hydrolyzation.

Physical properties about N-Cyclohexyltaurine are: (1)ACD/LogP: -0.433; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.93; (4)ACD/LogD (pH 7.4): -2.93; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 74.78 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 51.026 cm³; (15)Molar Volume: 168.209 cm³; (16)Polarizability: 20.228×10^-24cm³; (17)Surface Tension: 48.437 dyne/cm; (18)Density: 1.232 g/cm³.

Uses of N-Cyclohexyltaurine: it is used to produce other chemicals. For example, it can produce C₈H₁₆ClNO₂S*ClH. This reaction needs reagents PCl₅, POCl₃ at temperature of 90 °C. The yield is 65 %.

N-Cyclohexyltaurine can produce C8H16ClNO2S*ClH.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is irritating to eyes and it is harmful by inhalation and if swallowed. Therefore, you should keep away from sources of ignition and avoid contacting with skin, eyes. In case of contact with eyes, you should 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)CCNC1CCCCC1
(2) InChI: InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
(3) InChIKey: MKWKNSIESPFAQN-UHFFFAOYSA-N

Product Name

N-Cyclohexyltaurine

Synthetic route

N-Cyclohexyltaurine Specification

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