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123387-52-0 molecular structure
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tert-butyl azepane-1-carboxylate

ChemBase ID: 143431
Molecular Formular: C11H21NO2
Molecular Mass: 199.28994
Monoisotopic Mass: 199.15722892
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCCCCC1
Canonical SMILES:
O=C(N1CCCCCC1)OC(C)(C)C
InChI:
InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-9H2,1-3H3
InChIKey:
QZBSPLNCSRGMBA-UHFFFAOYSA-N

Cite this record

CBID:143431 http://www.chembase.cn/molecule-143431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl azepane-1-carboxylate
IUPAC Traditional name
tert-butyl azepane-1-carboxylate
Synonyms
1-(tert-Butoxycarbonyl)hexahydroazepine
1-Boc-perhydroazepine
1-Boc-azepane
1-Boc-hexahydro-1H-azepine
1-Boc-homopiperidine
N-Boc-azepane
N-Boc-perhydroazepine
Hexahydro-1H-azepine-1-carboxylic acid 1,1-dimethylethyl ester
N-Boc-hexamethyleneimine
CAS Number
123387-52-0
MDL Number
MFCD18252672
PubChem SID
162237650
PubChem CID
14271589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
731293 external link Add to cart Please log in.
Data Source Data ID
PubChem 14271589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3852494  LogD (pH = 7.4) 2.3852494 
Log P 2.3852494  Molar Refractivity 56.4315 cm3
Polarizability 22.16354 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
105 °C expand Show data source
221 °F expand Show data source
Density
0.967 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.457 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-36-50 expand Show data source
Safety Statements
26-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319-H400 expand Show data source
GHS Precautionary statements
P273-P301 + P310-P305 + P351 + P338 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H21NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 731293 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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