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105983-83-3 molecular structure
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tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-N-methylcarbamate

ChemBase ID: 143510
Molecular Formular: C13H26N2O4
Molecular Mass: 274.35654
Monoisotopic Mass: 274.18925732
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCN(C)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCCN(C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C13H26N2O4/c1-12(2,3)18-10(16)14-8-9-15(7)11(17)19-13(4,5)6/h8-9H2,1-7H3,(H,14,16)
InChIKey:
LDEPHSIHMSDUAS-UHFFFAOYSA-N

Cite this record

CBID:143510 http://www.chembase.cn/molecule-143510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-N-methylcarbamate
IUPAC Traditional name
tert-butyl N-{2-[(tert-butoxycarbonyl)amino]ethyl}-N-methylcarbamate
Synonyms
N-Boc-2-(Boc-methylamino)ethylamine
tert-Butyl N-[2-(Boc-amino)ethyl]-N-methylcarbamate
N,N′-Di-Boc-N-methylethylenediamine
N-Boc-2-(Boc-甲氨基)乙胺
叔丁基 N-[2-(叔丁氧羰基氨基)乙基]-N-甲基氨基甲酸酯
N,N′-二-Boc-N-甲基乙二胺
CAS Number
105983-83-3
MDL Number
MFCD16878982
PubChem SID
162237729
PubChem CID
59424688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
723282 external link Add to cart Please log in.
Data Source Data ID
PubChem 59424688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.189064  H Acceptors
H Donor LogD (pH = 5.5) 1.7854282 
LogD (pH = 7.4) 1.7854282  Log P 1.7854282 
Molar Refractivity 72.5113 cm3 Polarizability 28.524864 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-119 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H26N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 723282 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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