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| CAS No.: | 51535-00-3 |
|---|---|
| Name: | METHYL 1-BENZYL-5-OXO-3-PYRROLIDINECARBOXYLATE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C13H15NO3 |
| Molecular Weight: | 233.267 |
| Synonyms: | 3-Pyrrolidinecarboxylicacid, 1-benzyl-5-oxo-, methyl ester (6CI,7CI);1-Benzyl-5-oxopyrrolidine-3-carboxylatemethyl ester;1-Benzyl-5-oxopyrrolidine-3-carboxylic acid methyl ester;Methyl1-benzyl-5-oxo-3-pyrrolidinecarboxylate;Methyl5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylate;NSC 176916; |
| EINECS: | 257-257-9 |
| Density: | 1.213 g/cm3 |
| Melting Point: | 63-66 °C(lit.) |
| Boiling Point: | 396.6 °C at 760 mmHg |
| Flash Point: | 193.6 °C |
| Appearance: | white to slightly yellowish powder |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 46.61000 |
| LogP: | 1.14600 |
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Specification
The 3-Pyrrolidinecarboxylicacid, 5-oxo-1-(phenylmethyl)-, methyl ester, with the CAS registry number 51535-00-3 and EINECS registry number 257-257-9, has the systematic name and IUPAC name of methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate. It is a kind of white to slightly yellowish powder, and belongs to the following product categories: Esters; Pyrrolidines; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of the chemical is C13H15NO3. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of 3-Pyrrolidinecarboxylicacid, 5-oxo-1-(phenylmethyl)-, methyl ester are as followings: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): 1.1; (5)ACD/BCF (pH 5.5): 4.06; (6)ACD/BCF (pH 7.4): 4.06; (7)ACD/KOC (pH 5.5): 94.9; (8)ACD/KOC (pH 7.4): 94.9; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 62.26 cm3; (15)Molar Volume: 192.1 cm3; (16)Polarizability: 24.68×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.213 g/cm3; (19)Flash Point: 193.6 °C; (20)Enthalpy of Vaporization: 64.69 kJ/mol; (21)Boiling Point: 396.6 °C at 760 mmHg; (22)Vapour Pressure: 1.69E-06 mmHg at 25°C.
Preparation of 3-Pyrrolidinecarboxylicacid, 5-oxo-1-(phenylmethyl)-, methyl ester: This chemical can be prepared by butenedioic acid dimethyl ester and benzylidene-trimethylsilanylmethyl-amine. The reaction will need reagent tetrabutylammonium fluoride and water, and the menstruum dimethylformamide. The reaction time is 36 hours with ambient temperature, and the yield is about 51%.
Uses of 3-Pyrrolidinecarboxylicacid, 5-oxo-1-(phenylmethyl)-, methyl ester: It can be used to produce 1-benzyl-5-oxo-pyrrolidine-3-carboxylic acid. This reaction will need reagent KOH, and the menstruum ethanol and H2O. The reaction time is 18 hours with ambient temperature, and the yield is about 96%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2N(Cc1ccccc1)CC(C(=O)OC)C2
(2)InChI: InChI=1/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
(3)InChIKey: WTRWSSDZHQOPJI-UHFFFAOYAW