1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylate

• ChemBase ID: 42606
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: MYHJCTUTPIKNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-4-(ethoxycarbonyl)piperidine; 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate 95+%; Ethyl 1-Boc-piperidine-4-carboxylate; 1-(tert-butyl) 4-ethyl tetrahydro-1,4(2H)-pyridinedicarboxylate; Ethyl 1-(tert-Butyloxycarbonyl)isonipecotate; Ethyl 1-(tert-butoxycarbonyl)-4-piperidinecarboxylate; Piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester; Ethyl N-Boc-piperidine-4-carboxylate; Ethyl N-Boc-piperidine-4-carboxylate; 1-Boc-isonipecotic acid ethyl ester; Ethyl N-Boc-piperidine-4-carboxylate; 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate; 1-叔丁氧羰基-4-哌啶甲酸乙酯; 哌啶-1,4-二羧酸 1-叔丁基酯 4-乙酯; N-Boc-4-哌啶甲酸乙酯; 1-Boc-异哌啶酸乙酯

Database IDs

• CAS Number: 142851-03-4
• MDL Number: MFCD01763998
• PubChem SID: 24884718; 162047369
• PubChem CID: 2758812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6661272
• LogD (pH = 7.4): 1.6661272
• Log P: 1.6661272
• Molar Refractivity: 67.5881 cm^3
• Polarizability: 26.655312 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-135 °C/0.5 mmHg; 120-135°C/0.5mm; 120-135°C/0.5mm; 96 - 98 °C @ 0.05mm Hg; 96-98°C/0.05mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F; 110°C
• Density: 1.046; 1.046 g/mL at 25 °C
• Refractive Index: 1.458; 1.4580; n20/D 1.458

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 95+%; 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C13H23NO4

DETAILS

Sigma Aldrich - 665150

Application
Substrate used in a palladium-catalyzed α-arylation of esters with heterocyclic bromides and chlorides leading to, for example, 4-pyridylpiperidinyl esters.1
Packaging
5, 25 g in glass bottle