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| CAS No.: | 96034-57-0 |
|---|---|
| Name: | TRANS-4-HYDROXY-1-(4-NITROBENZYLOXYCARBONYL)-L-PROLINE |
| Molecular Structure: | |
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| Formula: | C13H14N2O7 |
| Molecular Weight: | 310.263 |
| Synonyms: | 1,2-Pyrrolidinedicarboxylicacid, 4-hydroxy-, 1-[(4-nitrophenyl)methyl] ester, (2S-trans)-;(2S,4R)-1-(p-Nitrobenzyloxycarbonyl)-4-hydroxyproline;trans-4-Hydroxy-1-(4-nitrobenzyloxycarbonyl)-L-proline; |
| EINECS: | 1533716-785-6 |
| Density: | 1.558 g/cm3 |
| Melting Point: | 182-183℃ |
| Boiling Point: | 578.308 °C at 760 mmHg |
| Flash Point: | 303.55 °C |
| PSA: | 132.89000 |
| LogP: | 1.21230 |
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Specification
The trans-4-Hydroxy-1-(4-nitrobenzyloxycarbonyl)-L-proline is an organic compound with the formula C13H14N2O7. The systematic name of this chemical is (4R)-4-hydroxy-1-{[(4-nitrobenzyl)oxy]carbonyl}-L-proline. With the CAS registry number 96034-57-0, it is also named as (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic acid 1-(4-nitrobenzyl) ester.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 132.89 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 71.695 cm3; (15)Molar Volume: 199.17 cm3; (16)Surface Tension: 81.61 dyne/cm; (17)Density: 1.558 g/cm3; (18)Flash Point: 303.55 °C; (19)Enthalpy of Vaporization: 91.045 kJ/mol; (20)Boiling Point: 578.308 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
Preparation of trans-4-Hydroxy-1-(4-nitrobenzyloxycarbonyl)-L-proline: It can be obtained by trans-4-hydroxy-L-proline and carbonochloridic acid 4-nitro-benzyl ester. This reaction which is a kind of acylation needs reagent 2 N NaOH and solvent CH2Cl2 at temperature of 0 °C. The reaction time is 2 hours. The yield is 98%.
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Uses of trans-4-Hydroxy-1-(4-nitrobenzyloxycarbonyl)-L-proline: It can react with aniline to get (2S,4R)-1-(p-Nitrobenzyloxycarbonyl)-4-hydroxyprolinanilide. This reaction needs reagent EEDQ and solvent toluene at ambient temperature. The reaction time is 18 hours. The yield is 83%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCc1ccc([N+]([O-])=O)cc1)N2[C@H](C(=O)O)C[C@@H](O)C2
2. InChI:InChI=1/C13H14N2O7/c16-10-5-11(12(17)18)14(6-10)13(19)22-7-8-1-3-9(4-2-8)15(20)21/h1-4,10-11,16H,5-7H2,(H,17,18)/t10-,11+/m1/s1
3. InChIKey:JMJMJDNHVXYAOC-MNOVXSKEBP