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CAS No.: | 3518-89-6 |
---|---|
Name: | 3-ethyl-1-(2-phenylethyl)piperidin-4-one |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C15H21NO |
Molecular Weight: | 231.338 |
Synonyms: | 1-Phenethyl-3-ethyl-4-piperidone;3-Ethyl-1-phenethyl-piperidin-4-one; |
Density: | 1.006 g/cm3 |
Boiling Point: | 353.1 °C at 760 mmHg |
Flash Point: | 156.8 °C |
PSA: | 20.31000 |
LogP: | 2.46800 |
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The 4-Piperidone, 3-ethyl-1-phenethyl-, with the CAS registry number 3518-89-6, is also known as 1-Phenethyl-3-ethyl-4-piperidone. Its molecular formula is C15H21NO and its molecular weight is 231.3333. Additionally, its IUPAC is 3-ethyl-1-(2-phenylethyl)piperidin-4-one.
Other characteristics of the 4-Piperidone, 3-ethyl-1-phenethyl- can be summarised as followings: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 20.31 Å2; (7)Index of Refraction: 1.52; (8)Molar Refractivity: 69.89 cm3; (9)Molar Volume: 229.8 cm3; (10)Polarizability: 27.7×10-24cm3; (11)Surface Tension: 36.3 dyne/cm; (12)Density: 1.006 g/cm3; (13)Flash Point: 156.8 °C; (14)Enthalpy of Vaporization: 59.8 kJ/mol; (15)Boiling Point: 353.1 °C at 760 mmHg; (16)Vapour Pressure: 3.66E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C2CCN(CCc1ccccc1)CC2CC
2.InChI: InChI=1/C15H21NO/c1-2-14-12-16(11-9-15(14)17)10-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
3.InChIKey: MVMKGNKSDGFNPR-UHFFFAOYAC
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mammal (species unspecified) | LD50 | oral | 350mg/kg (350mg/kg) | BEHAVIORAL: ALTERATION OF CLASSICAL CONDITIONING | Journal of Medicinal Chemistry. Vol. 8, Pg. 619, 1965. |