tert-butyl N-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)carbamate

• ChemBase ID: 152380
• Molecular Formular: C25H52N2O11
• Molecular Mass: 556.68718
• Monoisotopic Mass: 556.35711049
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
• Canonical SMILES: NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H52N2O11/c1-25(2,3)38-24(28)27-5-7-30-9-11-32-13-15-34-17-19-36-21-23-37-22-20-35-18-16-33-14-12-31-10-8-29-6-4-26/h4-23,26H2,1-3H3,(H,27,28)
• InChIKey: RTTGVFBQUXJWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)carbamate
• Synonyms: Boc-PEG-amine (n=9); O-(2-Aminoethyl)-O′-[2-(Boc-amino)ethyl]octaethylene glycol; 叔丁氧羰基-PEG-胺（聚合度为 9）; O-(2-氨基乙基)-O′-[2-(叔丁氧羰基-氨基)乙基]八聚乙二醇

Database IDs

• CAS Number: 890091-43-7
• MDL Number: MFCD03453249
• PubChem SID: 162246525; 24887413
• PubChem CID: 4641264

CALCULATED PROPERTIES

• Acid pKa: 14.565774
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -3.3362288
• LogD (pH = 7.4): -2.3605404
• Log P: -0.35312486
• Molar Refractivity: 142.1331 cm^3
• Polarizability: 56.593815 Å^3
• Polar Surface Area: 147.42 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥90% (oligomer purity)
• Empirical Formula (Hill Notation): C25H52N2O11

DETAILS

Sigma Aldrich - 79141

Packaging
500 mg in poly bottle