CAS No.78818-15-2,BENZYL 3-OXOPIPERAZINE-1-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78818-15-2
Name:	BENZYL 3-OXOPIPERAZINE-1-CARBOXYLATE
Article Data:	17

Formula:	C₁₂H₁₄N₂O₃
Molecular Weight:	234.255
Synonyms:	3-Oxopiperazine-1-carboxylicacid benzyl ester;4-Benzyloxycarbonyl-2-oxopiperazine;4-Benzyloxycarbonylpiperazin-2-one;Benzyl 3-oxopiperazine-1-carboxylate;1-Piperazinecarboxylicacid, 3-oxo-, phenylmethyl ester;4-Cbz-piperazinone;Benzyl 3-oxo-1-piperazinecarboxylate;
Density:	1.244 g/cm³
Melting Point:	118-120 °C
Boiling Point:	459.826 °C at 760 mmHg
Flash Point:	231.895 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	58.64000
LogP:	1.02170

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Specification

The 4-Benzyloxycarbonyl-2-piperazinone, with the CAS registry number 78818-15-2, is also known as 3-Oxopiperazine-1-carboxylicacid benzyl ester. It belongs to the product categories of Pharmacetical; Piperazines. This chemical's molecular formula is C₁₂H₁₄N₂O₃ and molecular weight is 234.25. What's more, its systematic name is Benzyl 3-oxo-1-piperazinecarboxylate. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of 4-Benzyloxycarbonyl-2-piperazinone are: (1)ACD/LogP: 0.823; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.49; (6)ACD/BCF (pH 7.4): 2.49; (7)ACD/KOC (pH 5.5): 66.81; (8)ACD/KOC (pH 7.4): 66.81; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.64 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 60.93 cm³; (15)Molar Volume: 188.362 cm³; (16)Polarizability: 24.155×10^-24cm³; (17)Surface Tension: 49.57 dyne/cm; (18)Density: 1.244 g/cm³; (19)Flash Point: 231.895 °C; (20)Enthalpy of Vaporization: 72.039 kJ/mol; (21)Boiling Point: 459.826 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by piperazin-2-one and carbonochloridic acid benzyl ester at the ambient temperature. This reaction will need reagent Na₂CO₃ and solvents H₂O, ethyl acetate with the reaction time of 16 hours. The yield is about 98%.

4-Benzyloxycarbonyl-2-piperazinone can be prepared by piperazin-2-one and carbonochloridic acid benzyl ester at the ambient temperature

Uses of 4-Benzyloxycarbonyl-2-piperazinone: it can be used to produce 4-tert-butoxycarbonylmethyl-3-oxo-piperazine-1-carboxylic acid benzyl ester. It will need reagent NaH and solvent dimethylformamide. The yield is about 70%.

4-Benzyloxycarbonyl-2-piperazinone can be used to produce 4-tert-butoxycarbonylmethyl-3-oxo-piperazine-1-carboxylic acid benzyl ester

When you are using this chemical, please be cautious about it as the following:
It is 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 to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2NCCN(C(=O)OCc1ccccc1)C2
(2)Std. InChI: InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
(3)Std. InChIKey: BAHFPJFBMJTOPU-UHFFFAOYSA-N