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93372-25-9 molecular structure
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4-carboxy-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,2,6,6-tetramethylpiperidin-1-ium-1-olate

ChemBase ID: 169339
Molecular Formular: C25H29N2O5
Molecular Mass: 437.50816
Monoisotopic Mass: 437.20764704
SMILES and InChIs

SMILES:
C1C([N+](C(CC1(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)(C)C)[O-])(C)C
Canonical SMILES:
O=C(NC1(CC(C)(C)[N+](C(C1)(C)C)[O-])C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H30N2O5/c1-23(2)14-25(21(28)29,15-24(3,4)27(23)31)26-22(30)32-13-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20,27H,13-15H2,1-4H3,(H,26,30)(H,28,29)
InChIKey:
KSZSHFKNYIGTIB-UHFFFAOYSA-N

Cite this record

CBID:169339 http://www.chembase.cn/molecule-169339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-carboxy-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,2,6,6-tetramethylpiperidin-1-ium-1-olate
IUPAC Traditional name
4-carboxy-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,2,6,6-tetramethylpiperidin-1-ium-1-olate
Synonyms
Fmoc-TOAC
Fmoc-2,2,6,6-tetramethylpiperidine-N-oxyl-4-amino-4-carboxylic Acid
CAS Number
93372-25-9
PubChem SID
162263471
PubChem CID
71316915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F675000 external link Add to cart
PubChem 71316915 external link
Data Source Data ID Price
TRC
F675000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7595367  H Acceptors
H Donor LogD (pH = 5.5) -2.7614455 
LogD (pH = 7.4) -4.3093305  Log P -1.0788572 
Molar Refractivity 130.4512 cm3 Polarizability 47.81578 Å3
Polar Surface Area 116.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
162-164°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F675000 external link
A stable free radical spin label.

REFERENCES

REFERENCES

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  • •  Marchetto, R. et al.: J.A.C.S., 115, 11042 (1993)
  • • J. Org. Chem., 64, 9118 (1993)
  • • Millhauser, et al.: J. Am. Chem. Soc., 121, 11071 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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