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103898-11-9 molecular structure
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tert-butyl N,N-bis(2-hydroxyethyl)carbamate

ChemBase ID: 90731
Molecular Formular: C9H19NO4
Molecular Mass: 205.25146
Monoisotopic Mass: 205.13140809
SMILES and InChIs

SMILES:
N(CCO)(CCO)C(=O)OC(C)(C)C
Canonical SMILES:
OCCN(C(=O)OC(C)(C)C)CCO
InChI:
InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10(4-6-11)5-7-12/h11-12H,4-7H2,1-3H3
InChIKey:
KMUNFRBJXIEULW-UHFFFAOYSA-N

Cite this record

CBID:90731 http://www.chembase.cn/molecule-90731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N,N-bis(2-hydroxyethyl)carbamate
IUPAC Traditional name
tert-butyl N,N-bis(2-hydroxyethyl)carbamate
Synonyms
tert-Butyl bis(2-hydroxyethyl)carbamate
Bis(2-hydroxyethyl)amine, N-BOC protected
tert-Butyl N,N-bis(2-hydroxyethyl)carbamate
N-Boc-diethanolamine
N,N-双(2-羟乙基)氨基甲酸叔丁酯
N-Boc-二乙醇胺
CAS Number
103898-11-9
MDL Number
MFCD01862953
Beilstein Number
4386562
PubChem SID
162077471
24849248
PubChem CID
4360601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4360601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.268766  H Acceptors
H Donor LogD (pH = 5.5) -0.28988943 
LogD (pH = 7.4) -0.28988945  Log P -0.28988943 
Molar Refractivity 52.2731 cm3 Polarizability 20.523457 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.085 expand Show data source
1.085 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.460 expand Show data source
Storage Warning
Irritant/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C9H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15268 external link
Other Notes
Building block for the synthesis of cationic lipids, nucleosides, etc1,2; monomer for synthesis of poly(urethanes)3
Packaging
5, 25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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