tert-butyl N-(35-amino-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl)carbamate

• ChemBase ID: 152445
• Molecular Formular: C29H60N2O13
• Molecular Mass: 644.7923
• Monoisotopic Mass: 644.40953999
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
• Canonical SMILES: NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H60N2O13/c1-29(2,3)44-28(32)31-5-7-34-9-11-36-13-15-38-17-19-40-21-23-42-25-27-43-26-24-41-22-20-39-18-16-37-14-12-35-10-8-33-6-4-30/h4-27,30H2,1-3H3,(H,31,32)
• InChIKey: GISRSYIQHFGCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(35-amino-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(35-amino-3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontan-1-yl)carbamate
• Synonyms: Boc-PEG-amine (n=11); O-(2-Aminoethyl)-O′-[2-(Boc-amino)ethyl]decaethylene glycol; 叔丁氧羰基-PEG-胺（聚合度为 11）; O-(2-氨基乙基)-O′-[2-(叔丁氧羰基-氨基)乙基]十聚乙二醇

Database IDs

• CAS Number: 890091-42-6
• MDL Number: MFCD03453245
• PubChem SID: 24887122; 162246590
• PubChem CID: 5079724

CALCULATED PROPERTIES

• Acid pKa: 14.565774
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -3.4301798
• LogD (pH = 7.4): -2.4544914
• Log P: -0.44707587
• Molar Refractivity: 164.2201 cm^3
• Polarizability: 65.37925 Å^3
• Polar Surface Area: 165.88 Å^2
• Rotatable Bonds: 37
• 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): C29H60N2O13

DETAILS

Sigma Aldrich - 77090

Packaging
500 mg in poly bottle