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

• ChemBase ID: 169686
• Molecular Formular: C5H13ClNO4P
• Molecular Mass: 217.587781
• Monoisotopic Mass: 217.02707221
• SMILES: P(=O)(CCC(N)C(=O)O)(O)C.Cl
• Canonical SMILES: OC(=O)C(CCP(=O)(O)C)N.Cl
• InChI: InChI=1S/C5H12NO4P.ClH/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H
• InChIKey: GCZPTWOGXDBENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid hydrochloride
• Synonyms: 2-Amino-4-(hydroxymethylphosphinyl)butanoic Acid Hydrochloride; DL-Phosphinothricin Hydrochloride; Glufosinate-d3 Hydrochloride

Database IDs

• PubChem SID: 162263818
• PubChem CID: 71317104

CALCULATED PROPERTIES

• Acid pKa: 1.8575279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.220079
• LogD (pH = 7.4): -7.120854
• Log P: -3.7824583
• Molar Refractivity: 39.661 cm^3
• Polarizability: 15.907188 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 188-191°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - G596952

Labelled Glufosinate (G596952). Used as a herbicide.

REFERENCES

• Abbas, H., et al.: J. Agric. Food Chem., 50, 5246 (2002)
• Gower, S., et al.: Weed Tech., 17, 821 (2002)
• Thelen, K., et al.: Crop Sci., 47, 2098 (2002)