2-[(phosphonomethyl)amino](1,2-13C2)acetic acid

• ChemBase ID: 169773
• Molecular Formular: C3H8NO5P
• Molecular Mass: 172.05179957
• Monoisotopic Mass: 172.01775356
• SMILES: [13CH2]([15NH]CP(=O)(O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][15NH]CP(=O)(O)O
• InChI: InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/i1+1,3+1,4+1
• InChIKey: XDDAORKBJWWYJS-QZJDPFNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phosphonomethyl)amino](1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: [(phosphonomethyl)amino](^1^3C₂)acetic acid
• Synonyms: N-(Phosphonomethyl)glycine-13C2,15N; (Carboxymethylamino)methylphosphonic Acid-13C2,15N; Phosphonomethylglycine-13C2,15N; Accord-13C2,15N; Glyphomax-13C2,15N; Rebel Garden-13C2,15N; Roundup Max-13C2,15N; Silglif-13C2,15N; Glyphosate-13C2,15N

Database IDs

• PubChem SID: 162263905
• PubChem CID: 46780452

CALCULATED PROPERTIES

• Acid pKa: -0.58336174
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.5950933
• LogD (pH = 7.4): -7.237245
• Log P: -3.0976436
• Molar Refractivity: 31.3547 cm^3
• Polarizability: 12.89791 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: >214°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - G765002

Used as a herbicide.

REFERENCES

• Junghans, M., et al.: Pestic. Manag. Sci., 59, 1101 (2003)
• McCarty, L., et al.: Regul. Toxicol. Pharmacol., 45, 119 (2003)