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61423-61-8 molecular structure
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(2-aminoethoxy)[(2R)-2,3-bis(hexadecyloxy)propoxy]phosphinic acid

ChemBase ID: 155933
Molecular Formular: C37H78NO6P
Molecular Mass: 663.992081
Monoisotopic Mass: 663.55667585
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCCN)O)OCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)/t37-/m1/s1
InChIKey:
UXDBPOWEWOXJCE-DIPNUNPCSA-N

Cite this record

CBID:155933 http://www.chembase.cn/molecule-155933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-aminoethoxy)[(2R)-2,3-bis(hexadecyloxy)propoxy]phosphinic acid
IUPAC Traditional name
2-aminoethoxy(2R)-2,3-bis(hexadecyloxy)propoxyphosphinic acid
Synonyms
3-sn-Phosphatidylethanolamine, 1,2-dihexadecyl
L-β,γ-Dihexadecyl-α-cephalin
1,2-Dihexadecyl-sn-glycero-3-phosphoethanolamine
CAS Number
61423-61-8
EC Number
262-782-1
MDL Number
MFCD00042830
Beilstein Number
2029302
PubChem SID
24863118
162250071
PubChem CID
6454188

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
37161 external link Add to cart Please log in.
Data Source Data ID
PubChem 6454188 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.868999  H Acceptors
H Donor LogD (pH = 5.5) 11.212466 
LogD (pH = 7.4) 11.211535  Log P 11.212506 
Molar Refractivity 191.4947 cm3 Polarizability 76.88343 Å3
Polar Surface Area 100.24 Å2 Rotatable Bonds 39 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99.0% (TLC) expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C37H78NO6P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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