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100326-46-3 molecular structure
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ol

ChemBase ID: 145913
Molecular Formular: C9H18NO2
Molecular Mass: 172.24472
Monoisotopic Mass: 172.13375382
SMILES and InChIs

SMILES:
C1C(CC(N(C1(C)C)[O])(C)C)O
Canonical SMILES:
OC1CC(C)(C)N(C(C1)(C)C)[O]
InChI:
InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3
InChIKey:
UZFMOKQJFYMBGY-UHFFFAOYSA-N

Cite this record

CBID:145913 http://www.chembase.cn/molecule-145913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
tyrosine(.)
Synonyms
TEMPOL-d17
4-Hydroxy-2,2,6,6-tetramethylpiperidine-d17-1-oxyl
4-Hydroxy-TEMPO-d17
4-羟基-2,2,6,6-四甲基哌啶-d17-1-氧基
4-羟基-TEMPO-d17
CAS Number
100326-46-3
MDL Number
MFCD00190466
PubChem SID
24872294
162240113
PubChem CID
16213359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487686 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.137116  H Acceptors
H Donor LogD (pH = 5.5) 0.2226221 
LogD (pH = 7.4) 0.22262208  Log P 0.2226221 
Molar Refractivity 47.1746 cm3 Polarizability 18.922005 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-71 °C(lit.) expand Show data source
Mass Shift
M+17 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
22-36/37/38 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
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
95% (CP) 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 188.84 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C9D17HNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487686 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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