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36763-53-8 molecular structure
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ol

ChemBase ID: 146979
Molecular Formular: C9H16NO2
Molecular Mass: 170.22884
Monoisotopic Mass: 170.11810376
SMILES and InChIs

SMILES:
C1C(=O)CC(N(C1(C)C)[O])(C)C
Canonical SMILES:
[O]N1C(C)(C)CC(=O)CC1(C)C
InChI:
InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3
InChIKey:
WSGDRFHJFJRSFY-UHFFFAOYSA-N

Cite this record

CBID:146979 http://www.chembase.cn/molecule-146979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
tyrosine(.)
Synonyms
4-Oxo-,2,2,6,6-tetramethylpiperidine-d16-1-oxyl
TEMPONE-d16
4-Oxo-TEMPO-d16, free radical
4-氧-,2,2,6,6-四甲基哌啶-d16-1-氧自由基
氮氧自由基哌啶酮-d16
4-羰基-TEMPO-d16,自由基
CAS Number
36763-53-8
MDL Number
MFCD01075420
PubChem SID
162241171
24872049
PubChem CID
16213282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
485268 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.387045  H Acceptors
H Donor LogD (pH = 5.5) 0.8875258 
LogD (pH = 7.4) 0.8875258  Log P 0.8875258 
Molar Refractivity 45.9257 cm3 Polarizability 18.378075 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35 °C(lit.) expand Show data source
Mass Shift
M+16 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Grade
for ESR-spectroscopy expand Show data source
Isotopic Purity
97 atom % D expand Show data source
Mol. Weight
mol wt 185.85 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C9D16NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 485268 external link
Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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