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90359-20-9 molecular structure
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2-({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetic acid hydrochloride

ChemBase ID: 134038
Molecular Formular: C16H29ClN2O8
Molecular Mass: 412.86306
Monoisotopic Mass: 412.16124358
SMILES and InChIs

SMILES:
CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)O.Cl
Canonical SMILES:
CCOC(=O)CN(CC(=O)O)CCN(CC(=O)OCC)CC(=O)OCC.Cl
InChI:
InChI=1S/C16H28N2O8.ClH/c1-4-24-14(21)10-17(9-13(19)20)7-8-18(11-15(22)25-5-2)12-16(23)26-6-3;/h4-12H2,1-3H3,(H,19,20);1H
InChIKey:
YWHJXEBZSBYHLB-UHFFFAOYSA-N

Cite this record

CBID:134038 http://www.chembase.cn/molecule-134038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetic acid hydrochloride
IUPAC Traditional name
({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetic acid hydrochloride
Synonyms
Ethylenediaminetetraacetic acid triethyl ester hydrochloride
乙二胺四乙酸三乙酯 盐酸盐
CAS Number
90359-20-9
MDL Number
MFCD00214283
PubChem SID
24894519
162228315
PubChem CID
71308753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E3518 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8965573  H Acceptors
H Donor LogD (pH = 5.5) -2.396106 
LogD (pH = 7.4) -3.6750045  Log P -2.0882604 
Molar Refractivity 90.8987 cm3 Polarizability 36.25033 Å3
Polar Surface Area 122.68 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-20/21/22-36/37/38 expand Show data source
Safety Statements
53-22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E3518 external link
Application
可用于制备 EDTA 轭合物。当偶联到亲和探针(例如嵌入剂)上时,螯合物可产生有趣的定点反应。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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