tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 41219
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(=O)(N1C(CO)CCCC1)OC(C)(C)C
• Canonical SMILES: OCC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h9,13H,4-8H2,1-3H3
• InChIKey: PZTAGFCBNDBBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate; 1-Boc-2-Piperidinemethanol; N-BOC-PIPERIDINE-2-METHANOL; 2-Hydroxymethylpiperidine-1-carboxylic acid tert-butyl ester; N-Boc-2-(hydroxymethyl)piperidine; N-Boc-piperidine-2-methanol; tert-Butyl 2-(hydroxymethyl)tetrahydro-1(2H)-pyridinecarboxylate; N-Boc-2-(羟甲基)哌啶; 2-(羟甲基)哌啶-1-甲酸叔丁酯

Database IDs

• CAS Number: 157634-00-9
• MDL Number: MFCD04114966
• PubChem SID: 24885629; 162045982
• PubChem CID: 2763853

CALCULATED PROPERTIES

• Acid pKa: 15.090304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3103458
• LogD (pH = 7.4): 1.3103458
• Log P: 1.3103458
• Molar Refractivity: 57.793 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 77 °C; 74-77°C; 74-78 °C
• Hydrophobicity(logP): 2.226

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H21NO3

DETAILS

Sigma Aldrich - 681296

Packaging
1, 10 g in glass bottle
Application
Reactant for:
• Julia coupling for synthesis of corydendramine A1
• Cyclization-functionalization of nitrogen-containing dienes2Reactant for synthesis of:
• Heterocyclic compounds3
• Anthranilamide inhibitors of factor Xa4
• Human GnRH receptor antagonists5
• Sphingosine-1-phosphate receptor agonists6