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5015-38-3 molecular structure
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barium(2+) ion 3-(phosphonatooxy)propanenitrile

ChemBase ID: 165094
Molecular Formular: C3H4BaNO4P
Molecular Mass: 286.368921
Monoisotopic Mass: 286.89304124
SMILES and InChIs

SMILES:
P(=O)(OCCC#N)([O-])[O-].[Ba+2]
Canonical SMILES:
N#CCCOP(=O)([O-])[O-].[Ba+2]
InChI:
InChI=1S/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);/q;+2/p-2
InChIKey:
MRQIDZJGQMWVQR-UHFFFAOYSA-L

Cite this record

CBID:165094 http://www.chembase.cn/molecule-165094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion 3-(phosphonatooxy)propanenitrile
IUPAC Traditional name
barium(2+) ion 3-(phosphonatooxy)propanenitrile
Synonyms
Barium 2-Cyanoethyl Phosphate
Barium β-Cyanoethyl Phosphate
2-Cyanoethyl Phosphate, Barium Salt Dihydrate
CAS Number
5015-38-3
PubChem SID
162259227
PubChem CID
78714

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C980950 external link Add to cart
PubChem 78714 external link
Data Source Data ID Price
TRC
C980950 external link Add to cart Please log in.
Data Source Data ID
PubChem 78714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4628919  H Acceptors
H Donor LogD (pH = 5.5) -3.2786443 
LogD (pH = 7.4) -4.1937447  Log P -0.8691982 
Molar Refractivity 26.6541 cm3 Polarizability 11.117745 Å3
Polar Surface Area 96.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C 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 - C980950 external link
A phosphorylating agent with a protecting group sensitive to mild alkali, useful as an intermediate in the synthesis of nucleotides.

REFERENCES

REFERENCES

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  • • Tener, G.M.: J. ACS, 83, 159-168 (1961)
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PATENTS

PATENTS

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INTERNET

INTERNET

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