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73839-24-4 molecular structure
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{2-[(5-carboxypentyl phosphonato)oxy]ethyl}trimethylazanium

ChemBase ID: 176689
Molecular Formular: C11H24NO6P
Molecular Mass: 297.285121
Monoisotopic Mass: 297.13412412
SMILES and InChIs

SMILES:
O(CCCCCC(=O)O)P(=O)(OCC[N+](C)(C)C)[O-]
Canonical SMILES:
OC(=O)CCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
InChI:
InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)
InChIKey:
QOEUIJHOOHSYPA-UHFFFAOYSA-N

Cite this record

CBID:176689 http://www.chembase.cn/molecule-176689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(5-carboxypentyl phosphonato)oxy]ethyl}trimethylazanium
IUPAC Traditional name
{2-[(5-carboxypentyl phosphonato)oxy]ethyl}trimethylazanium
Synonyms
2-[[[(5-Carboxypentyl)oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-ethanaminium Inner Salt
6-(O-Phosphorylcholine)hydroxyhexanoic Acid
CAS Number
73839-24-4
PubChem SID
164232599
PubChem CID
44248626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P360800 external link Add to cart
PubChem 44248626 external link
Data Source Data ID Price
TRC
P360800 external link Add to cart Please log in.
Data Source Data ID
PubChem 44248626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8781894  H Acceptors
H Donor LogD (pH = 5.5) -2.7111735 
LogD (pH = 7.4) -4.4749484  Log P -3.51508 
Molar Refractivity 81.1685 cm3 Polarizability 28.15013 Å3
Polar Surface Area 95.89 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Low-Melting Solid expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere 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 - P360800 external link
A novel phosphorylcholine ester for probes in immunological studies.

REFERENCES

REFERENCES

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  • • Isakson, P.C., et al.: J. Immunol. Methods, 25, 89 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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