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| CAS No.: | 103-47-9 |
|---|---|
| Name: | N-Cyclohexyltaurine |
| Article Data: | 6 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H17NO3S |
| Molecular Weight: | 207.294 |
| Synonyms: | 2-[N-Cyclohexylamino]ethanesulfonic acid;CHES;N-Cyclohexyl-2-aminoethanesulfonic acid;NSC 120726;Taurine,N-cyclohexyl- (7CI,8CI);2-(Cyclohexylamino)ethanesulfonic acid; |
| EINECS: | 203-115-6 |
| Density: | 1.23 g/cm3 |
| Melting Point: | >300 °C |
| Solubility: | water: 0.5 M at 20 °C, clear, colorless |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36-20/22 |
| Safety: | 26-28-24/25-16 |
| PSA: | 74.78000 |
| LogP: | 2.26820 |
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| 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
- 103-47-9
2-(cyclohexylamino)ethanesulfonic acid
| Conditions | Yield |
|---|---|
| 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 | 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 | 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 | Yield |
|---|---|
| With phosphorus pentachloride; trichlorophosphate at 90℃; | 65% |
- 103-47-9
2-(cyclohexylamino)ethanesulfonic acid
| 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 | 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
| 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
| 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
| 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 |
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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 %.
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