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Ethyl 2-oxo-3-piperidinecarboxylate

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Name

Ethyl 2-oxo-3-piperidinecarboxylate

EINECS 223-086-3
CAS No. 3731-16-6 Density 1.118 g/cm3
PSA 55.40000 LogP 0.40450
Solubility N/A Melting Point 80-82 °C(lit.)
Formula C8H13NO3 Boiling Point 326 °C at 760 mmHg
Molecular Weight 171.196 Flash Point 150.9 °C
Transport Information N/A Appearance White to off-white crystalline powder
Safety 22-24/25-36-26 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 3731-16-6 (3-CARBETHOXY-2-PIPERIDONE) Hazard Symbols HarmfulXn
Synonyms

Nipecoticacid, 2-oxo-, ethyl ester (6CI,7CI,8CI);2-Oxopiperidine-3-carboxylic acidethyl ester;3-(Ethoxycarbonyl)-2-piperidone;3-Carbethoxy-2-piperidone;Ethyl 2-oxonipecotate;NSC 38545;Ethyl 2-oxopiperidine-3-carboxylate;

Article Data 11

Ethyl 2-oxo-3-piperidinecarboxylate Specification

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%.

3-Piperidinecarboxylicacid, 2-oxo-, ethyl ester can be prepared by (2-cyano-ethyl)-malonic acid diethyl ester at the temperature of 20 °C

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%.

3-Piperidinecarboxylicacid, 2-oxo-, ethyl ester can be used to produce 2-thioxo-piperidine-3-carboxylic acid ethyl ester at the ambient temperature

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

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