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Name |
4-Piperidinol,1-methyl-, 4-acetate |
EINECS | N/A |
CAS No. | 6659-34-3 | Density | 1.02 g/cm3 |
PSA | 29.54000 | LogP | 0.58160 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H15NO2 | Boiling Point | 190 °C at 760 mmHg |
Molecular Weight | 157.213 | Flash Point | 68 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Piperidinol,1-methyl-, acetate (7CI);4-Piperidinol, 1-methyl-, acetate (ester) (8CI,9CI);N-methylpiperidin-4-yl [1-13C]acetate; |
Article Data | 5 |
The 4-Piperidinol,1-methyl-, 4-acetate, with the CAS registry number 6659-34-3, is also known as N-methyl-4-piperidyl acetate. Its molecular formula is C8H15NO2 and its molecular weight is 157.21. Additionally, its IUPAC name is (1-methylpiperidin-4-yl) acetate and its classification code is Drug / Therapeutic Agent. What's more, it's radiotracer for acetylcholinesterase.
Other characteristics of the 4-Piperidinol,1-methyl-, 4-acetate can be summarised as followings: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.42; (4)ACD/LogD (pH 7.4): -0.89; (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): 1.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 42.75 cm3; (15)Molar Volume: 152.9 cm3; (16)Polarizability: 16.94×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.02 g/cm3; (19)Flash Point: 68 °C Enthalpy of Vaporization: 42.62 kJ/mol; (20)Boiling Point: 190 °C at 760 mmHg Vapour Pressure: 0.553 mmHg at 25°C.
Production method of the 4-Piperidinol,1-methyl-, 4-acetate: It could be obtained by the reactants of 1-methyl-piperidin-4-ol and acetyl chloride. The yield is 20 %. In addition, this reaction should be taken for 4 hours at the temperature of 100 °C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC1CCN(C)CC1)C
2.InChI: InChI=1/C8H15NO2/c1-7(10)11-8-3-5-9(2)6-4-8/h8H,3-6H2,1-2H3
3.InChIKey: RWPYOAUYOSFJQV-UHFFFAOYAC
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | Pharmaceutical Chemistry Journal Vol. 19, Pg. 252, 1985. |