tert-butyl N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}carbamate

• ChemBase ID: 142790
• Molecular Formular: C11H24N2O4
• Molecular Mass: 248.31926
• Monoisotopic Mass: 248.17360726
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCN
• Canonical SMILES: NCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H24N2O4/c1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h4-9,12H2,1-3H3,(H,13,14)
• InChIKey: OCUICOFGFQENAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}carbamate
• Synonyms: N-Boc-3,6-dioxa-1,8-octanediamine; tert-Butyl 2-[2-(2-aminoethoxy)ethoxy]ethylcarbamate; N-Boc- 2,2′-(ethylenedioxy)diethylamine; 2-[2-(2-氨基乙氧基)乙氧基]乙基氨基甲酸叔丁酯; N-Boc-3,6-二氧杂-1,8-辛二胺; N-Boc-2,2′-(亚乙二氧基)二乙胺

Database IDs

• CAS Number: 153086-78-3
• MDL Number: MFCD03788155
• PubChem SID: 24889265; 162237016
• PubChem CID: 9881394

CALCULATED PROPERTIES

• Acid pKa: 14.855294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0074003
• LogD (pH = 7.4): -2.0317116
• Log P: -0.024296304
• Molar Refractivity: 64.8286 cm^3
• Polarizability: 25.847824 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.046 g/mL at 20 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (NT)
• Empirical Formula (Hill Notation): C11H24N2O4

DETAILS

Sigma Aldrich - 89761

Application
Linker reagent for the prep. of a broad variety of linked tags, monomers for polymerisation, ionophores etc., e.g. biotinylation reagents1,2,3,4.
Packaging
1, 5 g in poly bottle