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436099-08-0 molecular structure
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2-(diethoxyphosphoryl)-2-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-olate

ChemBase ID: 167272
Molecular Formular: C16H24NO4P
Molecular Mass: 325.339821
Monoisotopic Mass: 325.14429488
SMILES and InChIs

SMILES:
C1=[N+](C(CC1)(P(=O)(OCC)OCC)CCc1ccccc1)[O-]
Canonical SMILES:
CCOP(=O)(C1(CCc2ccccc2)CCC=[N+]1[O-])OCC
InChI:
InChI=1S/C16H24NO4P/c1-3-20-22(19,21-4-2)16(12-8-14-17(16)18)13-11-15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3
InChIKey:
YXULNBGZSYFARI-UHFFFAOYSA-N

Cite this record

CBID:167272 http://www.chembase.cn/molecule-167272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethoxyphosphoryl)-2-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-1-ium-1-olate
IUPAC Traditional name
2-(diethoxyphosphoryl)-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium-1-olate
Synonyms
[3,4-Dihydro-1-oxido-2-(2-phenylethyl)-2H-pyrrol-2-yl]phosphonic Acid Diethyl Ester
DEPPEPO
2-(Diethoxyphosphoryl)-2-phenethyl-3,4-dihydro-2H-pyrrole 1-Oxide
CAS Number
436099-08-0
PubChem SID
162261405
PubChem CID
3504416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D442070 external link Add to cart
PubChem 3504416 external link
Data Source Data ID Price
TRC
D442070 external link Add to cart Please log in.
Data Source Data ID
PubChem 3504416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3000147  LogD (pH = 7.4) 2.3000147 
Log P 2.3000147  Molar Refractivity 88.1013 cm3
Polarizability 33.912903 Å3 Polar Surface Area 64.28 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
Off-White to Pale Yellow Solid expand Show data source
Melting Point
59-63°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D442070 external link
A spin trap useful as a probe for free radical formation during myocardial ischemia/reperfusion injury. An analogue of DMPO.

REFERENCES

REFERENCES

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  • • Xu, Y-K., et al.: J. Org. Chem., 67, 7624 (2992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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