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N-Carbethoxy-4-piperidone

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Name

N-Carbethoxy-4-piperidone

EINECS 249-984-5
CAS No. 29976-53-2 Density 1.155 g/cm3
PSA 46.61000 LogP 0.74570
Solubility Soluble in water and alcohol Melting Point N/A
Formula C8H13NO3 Boiling Point 273.4 °C at 760 mmHg
Molecular Weight 171.196 Flash Point 87.8 °C
Transport Information N/A Appearance Clear colorless to pale yellow colored liquid
Safety 23-24/25-37/39-26-36 Risk Codes 36/38-22-36/37/38-20/21/22
Molecular Structure Molecular Structure of 29976-53-2 (1-Piperidinecarboxylicacid, 4-oxo-, ethyl ester) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

1-Ethoxycarbonyl-4-piperidone;1-(Carboethoxy)-4-piperidinone;1-(Carboethoxy)-4-piperidone;1-(Ethoxycarbonyl)-4-piperidone;1-Carbethoxy-4-piperidone;1-Carbethoxypiperidin-4-one;1-Ethoxycarbonyl-4-oxopiperidine;1-Ethoxycarbonyl-4-piperidinone;4-Oxo-1-piperidinecarboxylic acid ethyl ester;Ethyl4-oxo-1-piperidinecarboxylate;N-(Ethoxycarbonyl)-4-piperidone;N-Carbethoxy-4-piperidinone;N-Carboethoxy-4-piperidone;N-Ethoxycarbonyl-4-piperidinone;NSC 139022;

Article Data 21

N-Carbethoxy-4-piperidone Specification

The N-Carbethoxy-4-piperidone with CAS registry number of 29976-53-2 is also known as 1-Ethoxycarbonyl-4-piperidone. The systematic name is Ethyl 4-oxopiperidine-1-carboxylate. It belongs to product categories of Pharmaceutical Intermediates; Piperidines, Piperidones, Piperazines; Piperidine; (Intermediate of Loratadine); Boronic Acid; Heterocyclic Compounds. Its EINECS registry number is 249-984-5. In addition, the formula is C8H13NO3 and the molecular weight is 171.19. This chemical is a clear colorless to pale yellow colored liquid and should be sealed in cool, dry place and away from oxidizing agents.

Physical properties about N-Carbethoxy-4-piperidone are: (1)ACD/LogP: -0.31; (2)ACD/LogD (pH 5.5): -0.31; (3)ACD/LogD (pH 7.4): -0.31; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.1; (7)ACD/KOC (pH 7.4): 16.1; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.483; (11)Molar Refractivity: 42.33 cm3; (12)Molar Volume: 148.1 cm3; (13)Surface Tension: 42.3 dyne/cm; (14)Density: 1.155 g/cm3; (15)Flash Point: 87.8 °C; (16)Enthalpy of Vaporization: 51.18 kJ/mol; (17)Boiling Point: 273.4 °C at 760 mmHg; (18)Vapour Pressure: 0.00574 mmHg at 25 °C.

Preparation of N-Carbethoxy-4-piperidone: it is prepared by reaction of 1-methyl-piperidin-4-one with carbonochloridic acid ethyl ester. The reaction needs solvent benzene and other condition of heating for 5 hours. The yield is about 75%.

N-Carbethoxy-4-piperidone is prepared by reaction of 1-methyl-piperidin-4-one with carbonochloridic acid ethyl ester.

Uses of N-Carbethoxy-4-piperidone: it is used to produce 4-dimethylamino-3,6-dihydro-2H-pyridine-1-carboxylic acid ethyl ester by reaction with dimethylamine. The reaction occurs with reagent molecular sieves 4 angstroem and solvent diethyl ether for 24 hours. The yield is about 79%. It's also used as pharmaceutical intermediate.

N-Carbethoxy-4-piperidone is used to produce 4-dimethylamino-3,6-dihydro-2H-pyridine-1-carboxylic acid ethyl ester by reaction with dimethylamine.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. Avoid contact with skin and eyes and do not breathe gas/fumes/vapour/spray. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. SMILES: O=C1CCN(C(=O)OCC)CC1
2. InChI: InChI=1/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
3. InChIKey: LUBGFMZTGFXIIN-UHFFFAOYAB 

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