ethyl 4-[ethoxy(2H3)methylphosphoryl]butanoate

• ChemBase ID: 166055
• Molecular Formular: C9H19O4P
• Molecular Mass: 222.218521
• Monoisotopic Mass: 222.10209572
• SMILES: P(=O)(CCCC(=O)OCC)(C)OCC
• Canonical SMILES: CCOC(=O)CCCP(=O)(OCC)C
• InChI: InChI=1S/C9H19O4P/c1-4-12-9(10)7-6-8-14(3,11)13-5-2/h4-8H2,1-3H3
• InChIKey: VJNQVJFVURLIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[ethoxy(^2H₃)methylphosphoryl]butanoate
• IUPAC Traditional name: ethyl 4-[ethoxy(^2H₃)methylphosphoryl]butanoate
• Synonyms: 4-(Hydroxymethylphosphinyl)-butanoic Acid-d3; Desamino P-Ethoxy Glufosinate-d3 Ethyl Ester

Database IDs

• PubChem SID: 162260188
• PubChem CID: 71315534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3498
• LogD (pH = 7.4): 0.3498
• Log P: 0.3498
• Molar Refractivity: 55.3035 cm^3
• Polarizability: 22.115818 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - D288457

Phinothricin metabolite.

REFERENCES

• Komossa, D. et al.: Pestic. Biochem. Phys. 43, 95 (1992)