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53034-38-1 molecular structure
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ol

ChemBase ID: 145094
Molecular Formular: C22H42NO4
Molecular Mass: 384.57318
Monoisotopic Mass: 384.31138383
SMILES and InChIs

SMILES:
CCC1(N(C(CO1)(C)C)[O])CCCCCCCCCCCCCCC(=O)O
Canonical SMILES:
CCC1(CCCCCCCCCCCCCCC(=O)O)OCC(N1[O])(C)C
InChI:
InChI=1S/C22H42NO4/c1-4-22(23(26)21(2,3)19-27-22)18-16-14-12-10-8-6-5-7-9-11-13-15-17-20(24)25/h4-19H2,1-3H3,(H,24,25)
InChIKey:
RPAZYIOIDZRJOO-UHFFFAOYSA-N

Cite this record

CBID:145094 http://www.chembase.cn/molecule-145094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
tyrosine(.)
Synonyms
16-SASL
16DOXYL
16NS
2-(14-Carboxytetradecyl)-2-ethyl-4,4-dimethyl-3-oxazolidinyloxy, free radical
16-DOXYL-stearic acid, free radical
4,4-二甲基-2-乙基-2-(14-羧十四烷基)-3-噁唑烷基氧自由基
16-DOXYL-硬脂酸,自由基
CAS Number
53034-38-1
MDL Number
MFCD00010066
PubChem SID
24855314
162239304
PubChem CID
2724321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
253596 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 5.6536984 
LogD (pH = 7.4) 3.8945634  Log P 6.309504 
Molar Refractivity 108.5574 cm3 Polarizability 43.442657 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-55 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C22H42NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 253596 external link
Application
Spin label for membrane fluidity studies.5
Involved in membrane studies including:
• Dynamics and state of lipid bilayer-internal water using 1H dynamic nuclear polarization1
• Distribution of fatty acids2
• Transversal relaxation of nitroxides for PELDOR Spectroscopy3
• Effects of different lipid components on detergent-resistant membranes4
Packaging
10, 25 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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