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890091-42-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:152445 http://www.chembase.cn/molecule-152445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
890091-42-6
MDL Number
MFCD03453245
PubChem SID
24887122
162246590
PubChem CID
5079724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
77090 external link Add to cart Please log in.
Data Source Data ID
PubChem 5079724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.565774  H Acceptors 13 
H Donor LogD (pH = 5.5) -3.4301798 
LogD (pH = 7.4) -2.4544914  Log P -0.44707587 
Molar Refractivity 164.2201 cm3 Polarizability 65.37925 Å3
Polar Surface Area 165.88 Å2 Rotatable Bonds 37 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (oligomer purity) expand Show data source
Empirical Formula (Hill Notation)
C29H60N2O13 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 77090 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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