dilithium(1+) ion (butanoyloxy)phosphonate

• ChemBase ID: 163496
• Molecular Formular: C4H7Li2O5P
• Molecular Mass: 179.951141
• Monoisotopic Mass: 180.03511905
• SMILES: C(CC(=O)OP(=O)([O-])[O-])C.[Li+].[Li+]
• Canonical SMILES: CCCC(=O)OP(=O)([O-])[O-].[Li+].[Li+]
• InChI: InChI=1S/C4H9O5P.2Li/c1-2-3-4(5)9-10(6,7)8;;/h2-3H2,1H3,(H2,6,7,8);;/q;2*+1/p-2
• InChIKey: LYSLBSXUMUEWGV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion (butanoyloxy)phosphonate
• IUPAC Traditional name: dilithium(1+) ion butanoyl phosphate
• Synonyms: Butanoic Acid Phosphono Ester Dilithium Salt; Butanoyl Phosphate Dilithium Salt; Butyryl Phosphate Dilithium Salt

Database IDs

• PubChem SID: 162257631
• PubChem CID: 71314456

CALCULATED PROPERTIES

• Acid pKa: 1.2343835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1708274
• LogD (pH = 7.4): -3.2458498
• Log P: 0.26789364
• Molar Refractivity: 30.7879 cm^3
• Polarizability: 13.143074 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B693820

Butyryl phosphate has a role in metabolism of Clostridium tetanomorphum.

REFERENCES

• Twarog, R., et al.: J. Bacteriol., 86, 112 (1963)