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Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride

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Name

Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride

EINECS 225-073-8
CAS No. 4644-61-5 Density N/A
PSA 55.40000 LogP 0.85890
Solubility Soluble in water Melting Point 169-175 °C
Formula C8H14ClNO3 Boiling Point 265.5 °C at 760 mmHg
Molecular Weight 207.657 Flash Point 114.4 °C
Transport Information N/A Appearance white to yellow crystalline powder
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4644-61-5 (ETHYL 4-PIPERIDONE-3-CARBOXYLATE HYDROCHLORIDE) Hazard Symbols IrritantXi
Synonyms

3-Piperidinecarboxylicacid, 4-oxo-, ethyl ester, hydrochloride (9CI);Nipecotic acid, 4-oxo-, ethylester, hydrochloride (7CI,8CI);3-(Ethoxycarbonyl)-4-oxopiperidinium chloride;3-Ethoxycarbonyl-4-piperidinone hydrochloride;3-Ethoxycarbonyl-4-piperidonehydrochloride;4-Oxo-3-piperidinecarboxylic acid ethyl ester hydrochloride;Ethyl4-piperidone-3-carboxylate hydrochloride;NSC 74467;

Article Data 9

Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride Specification

The Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride, with the CAS registry number 4644-61-5, is also known as 3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride. Its EINECS registry number is 225-073-8. This chemical's molecular formula is C8H14ClNO3 and molecular weight is 207.65. Its IUPAC name is called ethyl 4-oxopiperidine-3-carboxylate chloride. This chemical is white to yellow crystalline powder.

Physical properties of Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride: (1)ACD/LogP: -0.04; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 43.37 Å2; (7)Flash Point: 114.4 °C; (8)Melting Point: 169-175 °C; (9)Enthalpy of Vaporization: 50.34 kJ/mol; (10)Boiling Point: 265.5 °C at 760 mmHg; (11)Vapour Pressure: 0.00912 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-benzyl-4-oxo-piperidine-3-carboxylic acid ethyl ester; hydrochloride. This reaction will need reagent H2 and solvent ethanol, H2O. The reaction time is 24 hours with ambient temperature. The yield is about 99%.

Uses of Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride: it can be used to produce 1-benzoyl-4-oxo-piperidine-3-carboxylic acid ethyl ester at temperature of 0 °C. This reaction will need reagent 2M NaOH and solvent CHCl3, H2O with reaction time of 2 hours. The yield is about 81%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. Whenever you will contact it, please wear suitable gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1CNCCC1=O.[Cl-]
(2)InChI: InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H/p-1
(3)InChIKey: RTYXWLMQWSFXNI-UHFFFAOYSA-M

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