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CAS No.: | 98977-34-5 |
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Name: | N-Boc-3-carboethoxy-4-piperidone |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C13H21NO5 |
Molecular Weight: | 271.313 |
Synonyms: | 1-tert-Butoxycarbonyl-3-(ethoxycarbonyl)piperidin-4-one;1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate;4-Oxopiperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester;EthylN-tert-butoxycarbonyl-4-oxo-3-piperidinecarboxylate; |
Density: | 1.153 g/cm3 |
Melting Point: | 62.0 to 66.0 °C |
Boiling Point: | 364.593 °C at 760 mmHg |
Flash Point: | 174.3 °C |
Risk Codes: | 36/38 |
Safety: | 36 |
PSA: | 72.91000 |
LogP: | 1.31350 |
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The N-Boc-3-carboethoxy-4-piperidone, with the cas registry number 98977-34-5, has the systematic name of 1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate. Its product belongs to categoties of Pharmacetical and API intermediates. And the molecular formula of the chemical is C13H21NO5.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 72.91 Å2; (7)Index of Refraction: 1.482; (8)Molar Refractivity: 67.15 cm3; (9)Molar Volume: 235.3 cm3; (10)Polarizability: 26.62×10-24cm3; (11)Surface Tension: 41.6 dyne/cm; (12)Density: 1.152 g/cm3; (13)Flash Point: 174.3 °C; (14)Enthalpy of Vaporization: 61.08 kJ/mol; (15)Boiling Point: 364.6 °C at 760 mmHg; (16)Vapour Pressure: 1.66E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CCC(=O)C(C(=O)OCC)C1
(2)InChI: InChI=1/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
(3)InChIKey: ABBVAMUCDQETDO-UHFFFAOYAD