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triethylazanium 4-[(hydroxyphosphonoyl)oxy]-2,2,6,6-tetramethylpiperidin-1-olate
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ChemBase ID:
170063
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Molecular Formular:
C15H35N2O4P
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Molecular Mass:
338.423161
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Monoisotopic Mass:
338.23344424
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SMILES and InChIs
SMILES:
C1(CC(N(C(C1)(C)C)[O-])(C)C)OP(=O)O.[NH+](CC)(CC)CC
Canonical SMILES:
[O-]N1C(C)(C)CC(CC1(C)C)OP(=O)O.CC[NH+](CC)CC
InChI:
InChI=1S/C9H19NO4P.C6H15N/c1-8(2)5-7(14-15(12)13)6-9(3,4)10(8)11;1-4-7(5-2)6-3/h7,15H,5-6H2,1-4H3,(H,12,13);4-6H2,1-3H3/q-1;/p+1
InChIKey:
ORAYTBWHLUHNDS-UHFFFAOYSA-O
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Cite this record
CBID:170063 http://www.chembase.cn/molecule-170063.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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triethylazanium 4-[(hydroxyphosphonoyl)oxy]-2,2,6,6-tetramethylpiperidin-1-olate
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IUPAC Traditional name
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TEAH 4-[(hydroxyphosphonoyl)oxy]-2,2,6,6-tetramethylpiperidin-1-olate
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Synonyms
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4-Hydrophosphinyloxy-TEMPO, Triethylammonium Salt
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.8421023
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.8960166
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LogD (pH = 7.4)
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-2.9314284
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Log P
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-1.5767484
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Molar Refractivity
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55.9677 cm3
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Polarizability
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22.948727 Å3
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Polar Surface Area
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72.83 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Chloroform
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Show
data source
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Apperance
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Brown Oil
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent