3-CARBETHOXY-2-PIPERIDONE

The 3-Piperidinecarboxylicacid, 2-oxo-, ethyl ester, with the CAS registry number 3731-16-6, is also known as 3-Carbethoxy-2-piperidone. Its EINECS number is 223-086-3. It belongs to the product category of Miscellaneous. This chemical's molecular formula is C₈H₁₃NO₃ and molecular weight is 171.19. What's more, its systematic name is Ethyl 2-oxopiperidine-3-carboxylate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place.

Physical properties of 3-Piperidinecarboxylicacid, 2-oxo-, ethyl ester are: (1)ACD/LogP: -0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.66; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.43; (8)ACD/KOC (pH 7.4): 10.43; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 42.12 cm³; (15)Molar Volume: 153.1 cm³; (16)Polarizability: 16.69×10^-24 cm³; (17)Surface Tension: 37 dyne/cm; (18)Density: 1.118 g/cm³; (19)Flash Point: 150.9 °C; (20)Enthalpy of Vaporization: 56.81 kJ/mol; (21)Boiling Point: 326 °C at 760 mmHg; (22)Vapour Pressure: 0.000223 mmHg at 25°C.

Preparation: this chemical can be prepared by (2-cyano-ethyl)-malonic acid diethyl ester at the temperature of 20 °C. This reaction will need reagent H₂ and solvent ethanol with the reaction time of 72 hours. This reaction will also need catalyst Raney nickel. The yield is about 88%.

Uses of 3-Piperidinecarboxylicacid, 2-oxo-, ethyl ester: it can be used to produce 2-thioxo-piperidine-3-carboxylic acid ethyl ester at the ambient temperature. It will need reagent P₂S₅ and solvent toluene. The yield is about 36%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing. what's more, you can't breathe dust and you need avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1CCCNC1=O
(2)InChI: InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
(3)InChIKey: DUMNOWYWTAYLJN-UHFFFAOYSA-N