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N-Cyclohexyltaurine
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Name

N-Cyclohexyltaurine

 EINECS 203-115-6
CAS No. 103-47-9 Density 1.23 g/cm3
PSA 74.78000 LogP 2.26820
Solubility water: 0.5 M at 20 °C, clear, colorless Melting Point >300 °C
Formula C8H17NO3S Boiling Point N/A
Molecular Weight 207.294 Flash Point N/A
Transport Information N/A Appearance white crystalline powder
Safety 26-28-24/25-16 Risk Codes 36-20/22
Molecular Structure Molecular Structure of 103-47-9 (N-Cyclohexyltaurine) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

2-[N-Cyclohexylamino]ethanesulfonic acid;CHES;N-Cyclohexyl-2-aminoethanesulfonic acid;NSC 120726;Taurine,N-cyclohexyl- (7CI,8CI);2-(Cyclohexylamino)ethanesulfonic acid;

Article Data 6

N-Cyclohexyltaurine Synthetic route

108-91-8

cyclohexylamine

107-06-2

1,2-dichloro-ethane

103-47-9

2-(cyclohexylamino)ethanesulfonic acid

Conditions
ConditionsYield
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
ConditionsYield
1) MeOH, 0 deg C; 2) 10 deg C; 70 deg C, 18 h; Yield given. Multistep reaction;
108-91-8

cyclohexylamine

15484-44-3

Na-salt of 2-chloroethane-1-sulfonic acid

103-47-9

2-(cyclohexylamino)ethanesulfonic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

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

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