tert-butyl N-(2-hydroxyethyl)carbamate

• ChemBase ID: 37156
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: C(=O)(OC(C)(C)C)NCCO
• Canonical SMILES: OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H15NO3/c1-7(2,3)11-6(10)8-4-5-9/h9H,4-5H2,1-3H3,(H,8,10)
• InChIKey: GPTXCAZYUMDUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-hydroxyethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-hydroxyethyl)carbamate
• Synonyms: 2-t-Butoxycarbonylaminoethanol; 2-(tert-Butoxycarbonylamino)ethanol; N-(tert-Butoxycarbonyl)-2-aminoethanol; N-Boc-ethanolamine; N-(2-Hydroxyethyl)carbamic Acid 1,1-Dimethylethyl Ester; tert-Butyl (2-hydroxyethyl)carbamate; N-(tert-Butoxycarbonyl)ethanolamine; tert-Butyl N-(2-hydroxyethyl)carbamate; Boc-2-aminoethanol; Boc-glycinol; N-Boc-ethanolamine; 2-(Boc-amino)ethanol; tert-butyl N-(2-hydroxyethyl)carbamate; N-(2-羟乙基)氨基甲酸叔丁酯; N-(叔丁氧羰基)乙醇胺; Boc-2-氨基乙醇; Boc-甘氨醇; N-Boc-乙醇胺; 2-(Boc-氨基)乙醇

Database IDs

• CAS Number: 26690-80-2
• MDL Number: MFCD00056657
• Beilstein Number: 2353995
• PubChem SID: 24849354; 24863858; 161000463
• PubChem CID: 2733206

CALCULATED PROPERTIES

• Acid pKa: 14.737103
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17653652
• LogD (pH = 7.4): 0.17653649
• Log P: 0.17653652
• Molar Refractivity: 41.0841 cm^3
• Polarizability: 16.19904 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Melting Point: 252 - 257°C
• Boiling Point: 92°C/0.22mm
• Flash Point: 109 °C; 228.2 °F
• Density: 1.042; 1.042 g/mL at 25 °C(lit.)
• Refractive Index: 1.4490; n20/D 1.449(lit.); n20/D 1.450
• Hydrophobicity(logP): 0.513

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41; 36/38
• Safety Statements: 26-37; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H315-H319
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280G-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: ≥96.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: (CH3)3COCONHCH2CH2OH

DETAILS

Sigma Aldrich - 382027

Packaging
5, 25 mL in glass bottle
Application
Amine protected, difunctional reagent employed in the synthesis of phosphatidyl ethanolamines and ornithine.1,2

Sigma Aldrich - 15355

Other Notes
Building block for phospholipids1,2,3

REFERENCES

• Snead, A., et al.: Bioorg. Med. Chem. Lett., 18, 5920 (2008)