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114873-52-8 molecular structure
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ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

ChemBase ID: 296341
Molecular Formular: C20H38N4O6
Molecular Mass: 430.53892
Monoisotopic Mass: 430.27913496
SMILES and InChIs

SMILES:
CCOC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC
Canonical SMILES:
CCOC(=O)CN1CCN(CCNCCN(CC1)CC(=O)OCC)CC(=O)OCC
InChI:
InChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
InChIKey:
BPEUICGMDOXPJJ-UHFFFAOYSA-N

Cite this record

CBID:296341 http://www.chembase.cn/molecule-296341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
IUPAC Traditional name
ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
Synonyms
DO3AEt
Cyclen-N,N',N"-triacetic acid triethyl ester
1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
1,4,7-三(乙氧羰基甲基)-1,4,7,10-四氮杂环十四烷
CAS Number
114873-52-8
MDL Number
MFCD09263320
PubChem SID
180681872
PubChem CID
10906130

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 10906130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.748804  LogD (pH = 7.4) -2.6119082 
Log P -0.3664139  Molar Refractivity 113.5886 cm3
Polarizability 45.288322 Å3 Polar Surface Area 100.65 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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