N-Boc-3-carboethoxy-4-piperidone supplier

Name
N-Boc-3-carboethoxy-4-piperidone
EINECS
CAS No. 98977-34-5
Article Data2
CAS DataBase
Density 1.153 g/cm³
Solubility
Melting Point 62.0 to 66.0 °C
Formula C₁₃H₂₁NO₅
Boiling Point 364.593 °C at 760 mmHg
Molecular Weight 271.313
Flash Point 174.3 °C
Transport Information
Appearance
Safety 36
Risk Codes 36/38
Molecular Structure
Hazard Symbols
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;
PSA 72.91000
LogP 1.31350

N-Boc-3-carboethoxy-4-piperidone Specification

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

Product Name

N-Boc-3-carboethoxy-4-piperidone

N-Boc-3-carboethoxy-4-piperidone Specification

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