barium(2+) ion 3-(phosphonatooxy)propanenitrile

• ChemBase ID: 165094
• Molecular Formular: C3H4BaNO4P
• Molecular Mass: 286.368921
• Monoisotopic Mass: 286.89304124
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 5015-38-3
• PubChem SID: 162259227
• PubChem CID: 78714

CALCULATED PROPERTIES

• Acid pKa: 1.4628919
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2786443
• LogD (pH = 7.4): -4.1937447
• Log P: -0.8691982
• Molar Refractivity: 26.6541 cm^3
• Polarizability: 11.117745 Å^3
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

DETAILS

Toronto Research Chemicals - C980950

A phosphorylating agent with a protecting group sensitive to mild alkali, useful as an intermediate in the synthesis of nucleotides.

REFERENCES

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