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| CAS No.: | 81357-18-8 |
|---|---|
| Name: | 4-Oxo-1,2-piperidinedicarboxylic acid 1-(tert-butyl) 2-methyl ester |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C12H19 N O5 |
| Molecular Weight: | 257.287 |
| Synonyms: | 4-Oxo-1,2-piperidinedicarboxylic acid 1-(tert-butyl) 2-methyl ester;1-tert-butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate;Methyl 1-Boc-4-oxopiperidine-2-carboxylate;Methyl N-Boc-4-Oxo-piperidine-2-carboxylate;1,2-Piperidinedicarboxylicacid, 4-oxo-, 1-(1,1-diMethylethyl) 2-Methyl ester |
| Density: | 1.175 |
| Boiling Point: | 350.011 ºC at 760 mmHg |
| Flash Point: | 165.481 ºC |
| PSA: | 72.91000 |
| LogP: | 1.06590 |
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Specification
The 4-Oxo-1,2-piperidinedicarboxylic acid 1-(tert-butyl) 2-methyl ester, with the cas registry number 81357-18-8, has the systematic name of 1-tert-butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate.
The physical properties of this chemical are as follows: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39; (8)ACD/KOC (pH 7.4): 39; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.91; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 62.521 cm3; (15)Molar Volume: 218.807 cm3; (16)Polarizability: 24.785 ×10-24 cm3; (17)Surface Tension: 42.256 dyne/cm; (18)Density: 1.176 g/cm3; (19)Flash Point: 165.481 °C; (20)Enthalpy of Vaporization: 59.456 kJ/mol; (21)Boiling Point: 350.011 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
In addition, you could convert the following datas into the molecular structure:
(1)SMILES:O=C(OC(C)(C)C)N1C(C(=O)OC)CC(=O)CC1
(2)InChI:InChI=1/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h9H,5-7H2,1-4H3
(3)InChIKey:ROHLQPZIUYTLGR-UHFFFAOYAH