Barium β-cyanoethyl phosphate

C3H4BaNO4PCAS 5015-38-3286.37 g/mol

Open in Covalent MOL file
NOPO−O−OBa2+
NitrilePhosphate

Properties

Molecular formula
C3H4BaNO4P
Molar mass
286.37 g/mol
Exact mass
286.8930 Da
logP
-0.37Crippen estimate
Polar surface area
90.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
5015-38-3
SMILES
N#CCCOP([O-])([O-])=O.[Ba+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)
  • Hydracrylonitrile, dihydrogen phosphate (ester), barium salt (1:1)
  • Barium 2-cyanoethyl phosphate
  • 2-Cyanoethyl phosphate barium salt

Work with Barium β-cyanoethyl phosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Barium pyrophosphate13466-21-241 % similar Bis(2-cyanoethyl) ether1656-48-038 % similar 3-Methoxypropionitrile110-67-834 % similar Calcium phosphorylcholine4826-71-534 % similar 3-Butoxypropanenitrile6959-71-333 % similar Barium ribose 5′-phosphate15673-79-733 % similar 3-Ethoxypropanenitrile2141-62-032 % similar 2-Cyanoethyl acrylate106-71-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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