tert-butyl N-(23-amino-3,6,9,12,15,18,21-heptaoxatricosan-1-yl)carbamate

• ChemBase ID: 152404
• Molecular Formular: C21H44N2O9
• Molecular Mass: 468.58206
• Monoisotopic Mass: 468.304681
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN
• Canonical SMILES: NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H44N2O9/c1-21(2,3)32-20(24)23-5-7-26-9-11-28-13-15-30-17-19-31-18-16-29-14-12-27-10-8-25-6-4-22/h4-19,22H2,1-3H3,(H,23,24)
• InChIKey: HTIMIYPOESODPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(23-amino-3,6,9,12,15,18,21-heptaoxatricosan-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(23-amino-3,6,9,12,15,18,21-heptaoxatricosan-1-yl)carbamate
• Synonyms: 25-Amino-5,8,11,14,17,20,23-heptaoxa-2-azapentacosanoic Acid1,1-Dimethylethyl Ester; Boc-amino-PEG-amine (n=7); Boc-NH-PEG7-CH2CH2NH2; O-(2-Aminoethyl)-O'-[2-(Boc-amino)ethyl]hexaethylene Glycol; Boc-PEG-amine (n=7); O-(2-Aminoethyl)-O′-[2-(Boc-amino)ethyl]hexaethylene glycol; 叔丁氧羰基-PEG-胺（聚合度为 7）; O-(2-氨基乙基)-O′-[2-(叔丁氧羰基-氨基)乙基]六聚乙二醇

Database IDs

• CAS Number: 206265-98-7
• MDL Number: MFCD03453229
• PubChem SID: 24886041; 162246549
• PubChem CID: 5214899

CALCULATED PROPERTIES

• Acid pKa: 14.565774
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -3.2422779
• LogD (pH = 7.4): -2.2665892
• Log P: -0.25917384
• Molar Refractivity: 120.0461 cm^3
• Polarizability: 47.808582 Å^3
• Polar Surface Area: 128.96 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (oligomer purity)
• Empirical Formula (Hill Notation): C21H44N2O9

DETAILS

Sigma Aldrich - 70023

Packaging
500 mg in poly bottle

Toronto Research Chemicals - A608860

A polyethyleneglycol (PEG) derivative used as a reagent in the preparation biotinylated spacers present in glucose-transporter probes.

REFERENCES

• Hashimoto, M. et al.: ChemBioChem, 2, 52 (2001)
• Simpson, M. et al.: Appl. Rad. Isotopes, 69, 418 (2001)