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7538-44-5 molecular structure
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2-[(2-hydroxyethyl)[3-(triethoxysilyl)propyl]amino]ethan-1-ol

ChemBase ID: 152441
Molecular Formular: C13H31NO5Si
Molecular Mass: 309.47444
Monoisotopic Mass: 309.19714963
SMILES and InChIs

SMILES:
CCO[Si](CCCN(CCO)CCO)(OCC)OCC
Canonical SMILES:
OCCN(CCO)CCC[Si](OCC)(OCC)OCC
InChI:
InChI=1S/C13H31NO5Si/c1-4-17-20(18-5-2,19-6-3)13-7-8-14(9-11-15)10-12-16/h15-16H,4-13H2,1-3H3
InChIKey:
IYAYDWLKTPIEDC-UHFFFAOYSA-N

Cite this record

CBID:152441 http://www.chembase.cn/molecule-152441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-hydroxyethyl)[3-(triethoxysilyl)propyl]amino]ethan-1-ol
IUPAC Traditional name
2-[(2-hydroxyethyl)[3-(triethoxysilyl)propyl]amino]ethanol
Synonyms
N-(3-Triethoxysilylpropyl)diethanolamine
3-[Bis(2-hydroxyethyl)amino]propyl-triethoxysilane solution
N-(3-三乙氧基甲硅烷基丙基)二乙醇胺
3-[双(2-羟乙基)氨基]丙烷-三乙氧基硅烷 溶液
CAS Number
7538-44-5
MDL Number
MFCD00053352
PubChem SID
24848914
162246586
PubChem CID
82038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
14865 external link Add to cart Please log in.
Data Source Data ID
PubChem 82038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.292049  H Acceptors
H Donor LogD (pH = 5.5) -2.8514867 
LogD (pH = 7.4) -1.0521649  Log P 0.1739 
Molar Refractivity 76.3047 cm3 Polarizability 32.4983 Å3
Polar Surface Area 71.39 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
23 °C expand Show data source
73.4 °F expand Show data source
UN Number
1170 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1170 3/PG 3 expand Show data source
Concentration
~65% in ethanol expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C13H31NO5Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14865 external link
Packaging
50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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