tert-butyl piperidine-1-carboxylate

• ChemBase ID: 17963
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C1CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1)OC(C)(C)C
• InChI: InChI=1S/C10H19NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-8H2,1-3H3
• InChIKey: RQCNHUCCQJMSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl piperidine-1-carboxylate
• Synonyms: 1-Boc-piperidine; N-Boc-tetrahydropyridine; 1-Boc-piperidine; N-(tert-Butoxycarbonyl)piperidine; N-Boc-piperidine; 1-(tert-Butoxycarbonyl)piperidine; tert-Butyl piperidine-1-carboxylate; 1-Boc-piperidine; 1-Boc-哌啶; N-叔丁氧羰基哌啶; N-Boc-哌啶; 1-Boc-哌啶

Database IDs

• CAS Number: 75844-69-8
• MDL Number: MFCD02093935
• Beilstein Number: 3604898
• PubChem SID: 160981270; 24884129
• PubChem CID: 7010304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9406807
• LogD (pH = 7.4): 1.9406807
• Log P: 1.9406807
• Molar Refractivity: 51.8305 cm^3
• Polarizability: 20.325129 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-140°C/15mm; 130-140°C/15mm
• Flash Point: 186.8 °F; 86 °C; 86°C(187°F)
• Density: 0.964 g/mL at 25 °C(lit.); 0.965
• Refractive Index: 1.4535; n20/D 1.454(lit.)

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-50
• Safety Statements: 26-36-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H301-H315-H319-H335-H400
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P273-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H19NO2

DETAILS

Sigma Aldrich - 655872

Application
Substrate used in a two-step α-arylation procedure.7
Reactant for synthesis of:
• Piperazine derivatives for orally active acetyl-CoA carboxylase 1/2 non-selective inhibitors1
• 2-Aryl and 2-vinyl piperidines2
• Allosteric IGF-1R inhibitors3Reactant for:
• Allylation and conjugate addition reactions4
• Asymmetric deprotonation5
• Enantioselective inter- and intramolecular aldol reactions6
Packaging
5, 25 g in glass bottle