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27869-45-0 molecular structure
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[2,3-bis(nonanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid

ChemBase ID: 153352
Molecular Formular: C26H53NO8P
Molecular Mass: 538.674681
Monoisotopic Mass: 538.35087929
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCCCCCCC
Canonical SMILES:
CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC)COP(=O)(OCC[N](C)(C)C)O
InChI:
InChI=1S/C26H53NO8P/c1-6-8-10-12-14-16-18-25(28)32-22-24(35-26(29)19-17-15-13-11-9-7-2)23-34-36(30,31)33-21-20-27(3,4)5/h24H,6-23H2,1-5H3,(H,30,31)
InChIKey:
HYQZGTSCHQFLRJ-UHFFFAOYSA-N

Cite this record

CBID:153352 http://www.chembase.cn/molecule-153352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,3-bis(nonanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid
IUPAC Traditional name
2,3-bis(nonanoyloxy)propoxy(2-(trimethylamino)ethoxy)phosphinic acid
Synonyms
L-α-Phosphatidylcholine, dinonanoyl
1,2-Dinonanoyl-sn-glycero-3-phosphocholine
CAS Number
27869-45-0
MDL Number
MFCD00082437
PubChem SID
24898961
162247491
PubChem CID
5060531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P8648 external link Add to cart Please log in.
Data Source Data ID
PubChem 5060531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8907733  H Acceptors
H Donor LogD (pH = 5.5) -0.9593318 
LogD (pH = 7.4) -0.9781546  Log P 1.2854 
Molar Refractivity 152.5728 cm3 Polarizability 56.7816 Å3
Polar Surface Area 108.36 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-23/24/25-36/37/38 expand Show data source
Safety Statements
53-23-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% (TLC) expand Show data source
Concentration
20 mg/mL in chloroform expand Show data source
Empirical Formula (Hill Notation)
C26H52NO8P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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