[2-amino(2H4)ethoxy]phosphonic acid

• ChemBase ID: 136332
• Molecular Formular: C2H8NO4P
• Molecular Mass: 141.062981
• Monoisotopic Mass: 141.01909437
• SMILES: C(COP(=O)(O)O)N
• Canonical SMILES: NCCOP(=O)(O)O
• InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
• InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino(^2H₄)ethoxy]phosphonic acid
• IUPAC Traditional name: 2-amino(^2H₄)ethoxyphosphonic acid
• Synonyms: O-Phosphorylethanolamine-1,1,2,2-d4; 2-Aminoethanol-d4 1-(Dihydrogen Phosphate); 2-Aminoethanol-d4 Dihydrogen Phosphate Ester; 2-Aminoethanol-d4 Phosphate; Phosphoric Acid 2-Aminoethy-d4 Ester; 2-Aminoethanol-d4 O-Phosphate; 2-Aminoethyl-d4 Dihydrogen Phosphate; Colamine phosphate; Ethanolamine-d4 O-Phosphate; Mono(2-aminoethyl-d4) phosphate; Monoaminoethyl-d4 Phosphate; NSC 254167-d4; O-Phosphoethanolamine-d4; O-Phosphorylethanolamine-d4; Phosphoethanolamine-d4; Phosphonoethanolamine-d4; Phosphorylethanolamine-d4

Database IDs

• CAS Number: 1169692-38-9
• MDL Number: MFCD20257128
• PubChem SID: 162230602
• PubChem CID: 25170297

CALCULATED PROPERTIES

• Acid pKa: 1.5391794
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.484334
• LogD (pH = 7.4): -3.3307736
• Log P: -2.4512987
• Molar Refractivity: 27.084 cm^3
• Polarizability: 11.116988 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 145.01 by atom % calculation
• Linear Formula: NH2CD2CD2OPO3H2

DETAILS

Sigma Aldrich - 740519

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - P360902

Labelled analogue of Phosphorylethanolamine (P360900). Phosphorylethanolamine is used in the synthesis of Sphingomyelin, a type of sphingolipid found in animal cell membrane.

REFERENCES

• Myller, A.T. et al.: Appl. Surf. Sci., 257, 1616 (2010)