tert-butyl N-(3-{2-[2-(3-aminopropoxy)ethoxy]ethoxy}propyl)carbamate

• ChemBase ID: 141741
• Molecular Formular: C15H32N2O5
• Molecular Mass: 320.42498
• Monoisotopic Mass: 320.23112213
• SMILES: CC(C)(C)OC(=O)NCCCOCCOCCOCCCN
• Canonical SMILES: NCCCOCCOCCOCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H32N2O5/c1-15(2,3)22-14(18)17-7-5-9-20-11-13-21-12-10-19-8-4-6-16/h4-13,16H2,1-3H3,(H,17,18)
• InChIKey: WHHYAYNALHPDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-{2-[2-(3-aminopropoxy)ethoxy]ethoxy}propyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-{2-[2-(3-aminopropoxy)ethoxy]ethoxy}propyl)carbamate
• Synonyms: 3-[2-(2-(3-(Boc-amino)propyloxy)ethoxy)ethoxy]propylamine; N-Boc-4,7,10-trioxa-1,13-tridecanediamine; tert-Butyl (3-(2-(2-(3-aminopropoxy)ethoxy)ethoxy)propyl)carbamate; 3-[2-(2-(3-(Boc-氨基)丙基氧基)乙氧基)乙氧基]丙胺; N-Boc-4,7,10-三氧杂-1,13-十三烷二胺

Database IDs

• CAS Number: 194920-62-2
• MDL Number: MFCD04973133
• PubChem SID: 162235975; 24889797
• PubChem CID: 11989604

CALCULATED PROPERTIES

• Acid pKa: 15.568962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9738123
• LogD (pH = 7.4): -2.5117476
• Log P: 0.048647664
• Molar Refractivity: 85.6029 cm^3
• Polarizability: 33.903095 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.035 g/mL at 20 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (NT); 95+%
• Empirical Formula (Hill Notation): C15H32N2O5

DETAILS

Sigma Aldrich - 93113

Application
Protected linker1.
Packaging
1 g in poly bottle