disodium 3-[(2H3)methylphosphinato]propanoate

• ChemBase ID: 174160
• Molecular Formular: C4H7Na2O4P
• Molecular Mass: 196.049281
• Monoisotopic Mass: 195.9877339
• SMILES: P(=O)(CCC(=O)[O-])(C)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CCP(=O)(C)[O-].[Na+].[Na+]
• InChI: InChI=1S/C4H9O4P.2Na/c1-9(7,8)3-2-4(5)6;;/h2-3H2,1H3,(H,5,6)(H,7,8);;/q;2*+1/p-2
• InChIKey: XRAXDYWWUWPEJV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[(^2H₃)methylphosphinato]propanoate
• IUPAC Traditional name: disodium 3-[(^2H₃)methylphosphinato]propanoate
• Synonyms: 3-(Hydroxymethylphosphinyl)propanoic Acid-d3 Sodium Salt; (2-Carboxyethyl)methylphosphinic Acid-d3 Sodium; MPP-d3 Sodium; MPPA-d3 Sodium; Methylphosphinicopropionic Acid-d3 Sodium; 3-Methylphosphinicopropionic Acid-d3 Sodium Salt

Database IDs

• PubChem SID: 164230070
• PubChem CID: 71750539

CALCULATED PROPERTIES

• Acid pKa: 2.0008771
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.3698406
• LogD (pH = 7.4): -6.1824074
• Log P: -1.3465
• Molar Refractivity: 41.5153 cm^3
• Polarizability: 12.352328 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326162

The major labelled metabolite of Glufosinate (G596950), used as herbicide.

REFERENCES

• Royer, A., et al.: Anal. Chem., 72, 3826 (2000)
• Muller, B., et al.: Pestic. Manag. Sci., 57, 46 (2000)
• Duke, S., et al.: J. Agric. Food Chem., 51, 340 (2000)