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160256-75-7 molecular structure
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benzyl N-{2-[(2-{[(benzyloxy)carbonyl]amino}ethyl)amino]ethyl}carbamate

ChemBase ID: 152580
Molecular Formular: C20H25N3O4
Molecular Mass: 371.4302
Monoisotopic Mass: 371.1845063
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)NCCNCCNC(=O)OCc1ccccc1
Canonical SMILES:
O=C(OCc1ccccc1)NCCNCCNC(=O)OCc1ccccc1
InChI:
InChI=1S/C20H25N3O4/c24-19(26-15-17-7-3-1-4-8-17)22-13-11-21-12-14-23-20(25)27-16-18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,22,24)(H,23,25)
InChIKey:
DWPBEWIGNADCAX-UHFFFAOYSA-N

Cite this record

CBID:152580 http://www.chembase.cn/molecule-152580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-{2-[(2-{[(benzyloxy)carbonyl]amino}ethyl)amino]ethyl}carbamate
IUPAC Traditional name
benzyl N-{2-[(2-{[(benzyloxy)carbonyl]amino}ethyl)amino]ethyl}carbamate
Synonyms
N,N″-Di-Z-diethylenetriamine
Dibenzyl 2,2′-iminobis(ethylcarbamate)
二苄基 2,2′-亚氨基双(氨基甲酸乙酯)
N,N″-二-Z-二亚乙基三胺
CAS Number
160256-75-7
MDL Number
MFCD01863761
Beilstein Number
7083538
PubChem SID
162246725
24850285
PubChem CID
4367374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
17013 external link Add to cart Please log in.
Data Source Data ID
PubChem 4367374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.593272  H Acceptors
H Donor LogD (pH = 5.5) -0.4358663 
LogD (pH = 7.4) 1.1173698  Log P 2.5383756 
Molar Refractivity 101.953 cm3 Polarizability 39.97903 Å3
Polar Surface Area 88.69 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-74 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
37/38-41-50 expand Show data source
Safety Statements
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C20H25N3O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17013 external link
Other Notes
Building block to introduce e.g. a protected 2,2′-iminodi(ethylamine) scaffold in libraries1
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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