[2-amino(1,2-13C2)ethoxy]phosphonic acid

• ChemBase ID: 136333
• Molecular Formular: C2H8NO4P
• Molecular Mass: 143.04829068
• Monoisotopic Mass: 143.02580405
• SMILES: [13CH2]([13CH2]OP(=O)(O)O)N
• Canonical SMILES: N[13CH2][13CH2]OP(=O)(O)O
• InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/i1+1,2+1
• InChIKey: SUHOOTKUPISOBE-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino(1,2-^1^3C₂)ethoxy]phosphonic acid
• IUPAC Traditional name: 2-amino(1,2-^1^3C₂)ethoxyphosphonic acid
• Synonyms: O-Phosphorylethanolamine-1,2-13C2

Database IDs

• MDL Number: MFCD20257129
• PubChem SID: 162230603
• PubChem CID: 71309735

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+2

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: 99 atom % 13C
• Mol. Weight: mol wt 143.03 by atom % calculation
• Linear Formula: NH213CH213CH2OPO3H2

DETAILS

Sigma Aldrich - 740535

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.