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| CAS No.: | 85909-08-6 |
|---|---|
| Name: | 1-(TERT-BUTOXYCARBONYL)-2-PYRROLIDINONE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H15NO3 |
| Molecular Weight: | 185.223 |
| Synonyms: | 1,1-Dimethylethyl2-oxo-1-pyrrolidinecarboxylate;1-(tert-Butoxycarbonyl)pyrrolidin-2-one;2-Oxopyrrolidine-1-carboxylic acid tert-butyl ester;N-(tert-Butoxycarbonyl)pyrrolidin-2-one;N-(tert-Butyloxycarbonyl)pyrrolidin-2-one;N-tert-Butoxycarbonyl-2-oxopyrrolidine;NSC 662770;tert-Butyl2-Oxopyrrolidine-1-carboxylate;1-(tert-Butoxycarbonyl)-2-pyrrolidinone; |
| Density: | 1.133 g/cm3 |
| Boiling Point: | 302.7 °C at 760 mmHg |
| Flash Point: | 136.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.61000 |
| LogP: | 1.48180 |
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Specification
The IUPAC name of 1-(tert-Butoxycarbonyl)-2-pyrrolidinone is tert-butyl 2-oxopyrrolidine-1-carboxylate. With the CAS registry number 85909-08-6, it is also named as tert-Butyl 2-oxo-1-pyrrolidinecarboxylate. The product's categories are Building Blocks; Heterocyclic Building Blocks; Pyrrolidines. Additionally, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.81; (8)ACD/KOC (pH 7.4): 24.81; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.486; (13)Molar Refractivity: 46.95 cm3; (14)Molar Volume: 163.4 cm3; (15)Polarizability: 18.61×10-24 cm3; (16)Surface Tension: 41.2 dyne/cm; (17)Enthalpy of Vaporization: 54.29 kJ/mol; (18)Vapour Pressure: 0.000975 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 185.105193; (22)MonoIsotopic Mass: 185.105193; (23)Topological Polar Surface Area: 46.6; (24)Heavy Atom Count: 13; (25)Complexity: 230.
Preparation of 1-(tert-Butoxycarbonyl)-2-pyrrolidinone: It can be obtained by pyrrolidin-2-one and di(tert-butyl) carbonate. This reaction needs reagent Et3N, DMAP and solvent CH2Cl2.
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Uses of 1-(tert-Butoxycarbonyl)-2-pyrrolidinone: It can react with piperidine to get (4-oxo-4-piperidin-1-yl-butyl)-carbamic acid tert-butyl ester. This reaction needs reagent solvent acetonitrile at temperature of 75 °C. The reaction time is 23 hours. The yield is 84%.
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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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N1C(=O)CCC1
2. InChI:InChI=1/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H3