(2-aminoethyl)phosphonic acid

• ChemBase ID: 105306
• Molecular Formular: C2H8NO3P
• Molecular Mass: 125.063581
• Monoisotopic Mass: 125.02417975
• SMILES: NCCP(=O)(O)O
• Canonical SMILES: NCCP(=O)(O)O
• InChI: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
• InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)phosphonic acid
• IUPAC Traditional name: ciliatine
• Synonyms: 2-AEP; 2-Aminoethylphosphonic acid; 2-AMINOETHYLPHOSPHONIC ACID; 2-氨基乙基膦酸

Database IDs

• CAS Number: 2041-14-7
• EC Number: 218-043-0
• MDL Number: MFCD00008182
• PubChem SID: 24856288; 162093588
• PubChem CID: 339

CALCULATED PROPERTIES

• Acid pKa: 1.529
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1721473
• LogD (pH = 7.4): -3.2539694
• Log P: -3.1714606
• Molar Refractivity: 25.2516 cm^3
• Polarizability: 10.322946 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 °C (dec.)(lit.); 296°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: H2NCH2CH2P(O)(OH)2

DETAILS

Sigma Aldrich - A6037

Other Notes
The first carbon-phosphorus bonded compound ever reported in biological material

Sigma Aldrich - 268674

Packaging
1 g in glass bottle
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 268674.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.