1-tert-butyl 4-ethyl 4-(prop-2-en-1-yl)piperidine-1,4-dicarboxylate

• ChemBase ID: 140178
• Molecular Formular: C16H27NO4
• Molecular Mass: 297.38988
• Monoisotopic Mass: 297.19400835
• SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC=C
• Canonical SMILES: CCOC(=O)C1(CC=C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27NO4/c1-6-8-16(13(18)20-7-2)9-11-17(12-10-16)14(19)21-15(3,4)5/h6H,1,7-12H2,2-5H3
• InChIKey: FOOVEGXEARQUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-(prop-2-en-1-yl)piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-(prop-2-en-1-yl)piperidine-1,4-dicarboxylate
• Synonyms: 1-(1,1-Dimethylethyl) 4-ethyl 4-(2-propenyl)-1,4-piperidinedicarboxylate; Ethyl 4-allyl-1-(tert-butoxycarbonyl)piperidine-4-carboxylate; Ethyl N-Boc-4-allylpiperidine-4-carboxylate; N-Boc-4-烯丙基哌啶-4-羧酸乙酯

Database IDs

• CAS Number: 146603-99-8
• MDL Number: MFCD09265071
• PubChem SID: 24885175; 162234422
• PubChem CID: 16218270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8072908
• LogD (pH = 7.4): 2.8072908
• Log P: 2.8072908
• Molar Refractivity: 81.3352 cm^3
• Polarizability: 31.911173 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-135 °C/1.5 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.020 g/mL at 25 °C
• Refractive Index: n20/D 1.4676

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C16H27NO4

DETAILS

Sigma Aldrich - 673730

Packaging
1 g in glass bottle
Application
Reactant for synthesis of T-type calcium channel antagonists1