3-Piperidinecarboxylicacid, 4-oxo-, ethyl ester, hydrochloride (1:1) (4644-61-5)

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 Ų; (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