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Cas Database |
| Name |
6-[[(4-Methylphenyl)sulphonyl]amino]hexanoic acid |
EINECS | 278-934-5 |
| CAS No. | 78521-39-8 | Density | 1.222 g/cm3 |
| PSA | 91.85000 | LogP | 3.39000 |
| Solubility | 317mg/L at 25℃ | Melting Point |
N/A |
| Formula | C13H19NO4S | Boiling Point | 475.2 °C at 760 mmHg |
| Molecular Weight | 285.364 | Flash Point | 241.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Hexanoicacid, 6-p-toluenesulfonamido- (6CI,7CI);6-[(4-Methylbenzenesulfonyl)amino]caproic acid;NSC 38047; |
Article Data | 4 |
6-[[(4-Methylphenyl)sulphonyl]amino]hexanoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With sodium hydroxide In tetrahydrofuran for 2h; | 95% |
| With sodium carbonate In water at 90℃; for 1h; | 80% |
| With sodium hydroxide |
- 105-60-2
caprolactam
- 78521-39-8
Tosyl-ε-aminocapronsaeure
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 0.5 h / -78 °C / Inert atmosphere 1.2: 2 h / -78 - 20 °C / Inert atmosphere 2.1: lithium hydroxide / tetrahydrofuran; water / 0.5 h / 20 °C / Inert atmosphere View Scheme |
- 70-55-3
toluene-4-sulfonamide
- 78521-39-8
Tosyl-ε-aminocapronsaeure
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 0.5 h / -78 °C / Inert atmosphere 1.2: 2 h / -78 - 20 °C / Inert atmosphere 2.1: lithium hydroxide / tetrahydrofuran; water / 0.5 h / 20 °C / Inert atmosphere View Scheme |
- 23438-55-3
1-(4-Methylbenzene)sulfonyl-2H-hexahydroazepin-2-one
- 78521-39-8
Tosyl-ε-aminocapronsaeure
| Conditions | Yield |
|---|---|
| With lithium hydroxide In tetrahydrofuran; water at 20℃; for 0.5h; Inert atmosphere; |
- 67-56-1
methanol
- 78521-39-8
Tosyl-ε-aminocapronsaeure
- 67370-67-6
6-<<(4-Methylphenyl)sulfonyl>amino>hexansaeure-methylester
| Conditions | Yield |
|---|---|
| With sulfuric acid at 25℃; for 48h; | 100% |
- 78521-39-8
Tosyl-ε-aminocapronsaeure
- 100800-85-9
6-(4-methylphenylsulfonamido)hexanamide
| Conditions | Yield |
|---|---|
| With urea at 180 - 200℃; for 4h; | 60% |
- 78521-39-8
Tosyl-ε-aminocapronsaeure
- 23438-55-3
1-(4-Methylbenzene)sulfonyl-2H-hexahydroazepin-2-one
| Conditions | Yield |
|---|---|
| With dicyclohexyl-carbodiimide In dichloromethane Ambient temperature; | 42% |
| at 125℃; under 0.01 Torr; | |
| With thionyl chloride | |
| With phosphorus pentachloride |
- 78521-39-8
Tosyl-ε-aminocapronsaeure
- 77-78-1
dimethyl sulfate
- 6954-30-9
6-[methyl-(toluene-4-sulfonyl)-amino]-hexanoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 78521-39-8
Tosyl-ε-aminocapronsaeure
- 72676-81-4
N-Tosyl-ε-aminocapronsaeurechlorid
| Conditions | Yield |
|---|---|
| With thionyl chloride | |
| With thionyl chloride for 1h; Heating; |
- 78521-39-8
Tosyl-ε-aminocapronsaeure
| Conditions | Yield |
|---|---|
| With dicyclohexyl-carbodiimide In tetrahydrofuran at 0℃; for 0.333333h; Condensation; | |
| With dicyclohexyl-carbodiimide In 1,4-dioxane at 0℃; |
6-[[(4-Methylphenyl)sulphonyl]amino]hexanoic acid Specification
The 6-[[(4-Methylphenyl)sulphonyl]amino]hexanoic acid with the CAS number 78521-39-8 is also called Hexanoic acid,6-[[(4-methylphenyl)sulfonyl]amino]-. Its molecular formula is C13H19NO4S. The EINECS registry number is 278-934-5. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 6-[[(4-Methylphenyl)sulphonyl]amino]hexanoic acid are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): -0.65; (5)ACD/BCF (pH 5.5): 2.79; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42.08; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 73.28 cm3; (15)Molar Volume: 233.4 cm3; (16)Polarizability: 29.05×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Enthalpy of Vaporization: 77.82 kJ/mol; (19)Vapour Pressure: 7.73×10-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)NCCCCCC(=O)O
(2)InChI: InChI=1/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)
(3)InChIKey: GLKZGJGPYOFPKV-UHFFFAOYAK
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