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108321-38-6 molecular structure
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ol

ChemBase ID: 138424
Molecular Formular: C23H44NO4
Molecular Mass: 398.59976
Monoisotopic Mass: 398.32703389
SMILES and InChIs

SMILES:
CCCCCCCCCCCC1(N(C(CO1)(C)C)[O])CCCCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCC1(CCCCCC(=O)OC)OCC(N1[O])(C)C
InChI:
InChI=1S/C23H44NO4/c1-5-6-7-8-9-10-11-12-15-18-23(24(26)22(2,3)20-28-23)19-16-13-14-17-21(25)27-4/h5-20H2,1-4H3
InChIKey:
VTDHDGHOKPVFIN-UHFFFAOYSA-N

Cite this record

CBID:138424 http://www.chembase.cn/molecule-138424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
tyrosine(.)
Synonyms
2-(6-Methoxy-6-oxohexyl)-4,4-dimethyl-2-undecyl-3-oxazolidinyloxy, free radical
Methyl 7-DOXYL-stearate, free radical
2-(6-甲氧基-6-氧己基)-4,4-二甲基-2-十一烷基-3-噁唑烷基氧基自由基
甲基 7-DOXYL-硬脂酸盐自由基
CAS Number
108321-38-6
MDL Number
MFCD00010409
PubChem SID
162232680
PubChem CID
11749903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
277002 external link Add to cart Please log in.
Data Source Data ID
PubChem 11749903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.455398  LogD (pH = 7.4) 6.455398 
Log P 6.455398  Molar Refractivity 113.3265 cm3
Polarizability 45.53711 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
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
Empirical Formula (Hill Notation)
C23H45NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 277002 external link
Features and Benefits
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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