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| CAS No.: | 29334-13-2 |
|---|---|
| Name: | 2,2,6,6-Tetramethylpiperidone-4-toluenesulfonate |
| Molecular Structure: | |
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| Formula: | C9H17NO.C7H8O3S |
| Molecular Weight: | 327.45 |
| Synonyms: | Tempidone;4-Piperidinone,2,2,6,6-tetramethyl-,4-methylbenzenesulfonate;2,2,6,6-Tetramethyl-4-piperidone p-toluenesulfonate; |
| Melting Point: | 187-197 °C |
| Boiling Point: | 205.6 °C at 760 mmHg |
| Flash Point: | 73.2 °C |
| PSA: | 91.85000 |
| LogP: | 4.14740 |
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Specification
This chemical is called 2,2,6,6-Tetramethylpiperidone-4-toluenesulfonate, and it can also be named as 4-Piperidinone, 2,2,6,6,-tetramethyl-, 4-methylbenzenesulfonate. With the molecular formula of C9H17NO.C7H8O3S, its molecular weight is 327.45. The CAS registry number of this chemical is 29334-13-2.
Other characteristics of the 2,2,6,6-Tetramethylpiperidone-4-toluenesulfonate can be summarised as followings: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.68; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Flash Point: 73.2 °C; (14)Enthalpy of Vaporization: 44.18 kJ/mol; (15)Boiling Point: 205.6 °C at 760 mmHg; (16)Vapour Pressure: 0.248 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1CC(NC(C)(C)C1)(C)C.O=S(=O)(O)c1ccc(cc1)C
2.InChI: InChI=1/C9H17NO.C7H8O3S/c1-8(2)5-7(11)6-9(3,4)10-8;1-6-2-4-7(5-3-6)11(8,9)10/h10H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)
3.InChIKey: IYLPVORUFDDDFK-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 780mg/kg (780mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Neuropharmacology. Vol. 11, Pg. 801, 1972. Link to PubMed |
| mouse | LD50 | oral | 2700mg/kg (2700mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Neuropharmacology. Vol. 11, Pg. 801, 1972. Link to PubMed |