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| CAS No.: | 170844-49-2 |
|---|---|
| Name: | Ethyl 1-Boc-3-pyrrolidinecarboxylate |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C12H21NO4 |
| Molecular Weight: | 243.303 |
| Synonyms: | Pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester; |
| Density: | 1.101 g/cm3 |
| Boiling Point: | 305.592 °C at 760 mmHg |
| Flash Point: | 138.617 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 55.84000 |
| LogP: | 1.74440 |
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Specification
The Ethyl 1-Boc-3-pyrrolidinecarboxylate is an organic compound with the formula C12H21NO4. The systematic name of this chemical is O1-tert-butyl O3-ethyl pyrrolidine-1,3-dicarboxylate. With the CAS registry number 170844-49-2, it is also named as 1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester. The product's categories are Acids and Derivatives; Amino Acids and Derivatives; Pharmacetical. It is used as intermediate in organic syntheses.
The other characteristics of Ethyl 1-Boc-3-pyrrolidinecarboxylate can be summarized as: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.883; (4)ACD/LogD (pH 7.4): 1.883; (5)ACD/BCF (pH 5.5): 15.881; (6)ACD/BCF (pH 7.4): 15.881; (7)ACD/KOC (pH 5.5): 251.882; (8)ACD/KOC (pH 7.4): 251.882; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.476; (13)Molar Refractivity: 62.412 cm3; (14)Molar Volume: 221.079 cm3; (15)Polarizability: 24.742×10-24 cm3; (16)Surface Tension: 39.064 dyne/cm; (17)Enthalpy of Vaporization: 54.605 kJ/mol; (18)Vapour Pressure: 0.001 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Ethyl 1-Boc-3-pyrrolidinecarboxylate 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, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:CCOC(=O)C1CCN(C1)C(=O)OC(C)(C)C
2. InChI:InChI=1/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3