4-[hydroxy(2H3)methylphosphoryl]butanoic acid

• ChemBase ID: 166056
• Molecular Formular: C5H11O4P
• Molecular Mass: 166.112201
• Monoisotopic Mass: 166.03949546
• SMILES: P(=O)(CCCC(=O)O)(O)C
• Canonical SMILES: OC(=O)CCCP(=O)(O)C
• InChI: InChI=1S/C5H11O4P/c1-10(8,9)4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)(H,8,9)
• InChIKey: AKAIYXRPMRQJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid
• IUPAC Traditional name: 4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid
• Synonyms: 4-(Hydroxymethylphosphinyl)-butanoic Acid-d3; Desamino Glufosinate-d3

Database IDs

• PubChem SID: 162260189
• PubChem CID: 71315535

CALCULATED PROPERTIES

• Acid pKa: 2.0120373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0547338
• LogD (pH = 7.4): -5.8600135
• Log P: -1.0948
• Molar Refractivity: 36.5549 cm^3
• Polarizability: 14.385641 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D288462

Phosphinothricin metabolite.

REFERENCES

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