Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110413
Identification
Name: (2-aminoethyl)phosphonate
Description:Zwitterionic form of (2-aminoethyl)phosphonic acid.
Structure
Thumb
Synonyms:
  • (2-aminoethane)phosphonate
  • ciliatine
  • 2-aminoethylphosphonate
  • 2-AEPn
  • 2-aminoethylphosphonic acid
  • phosphonoethylamine
Chemical Formula: C2H8NO3P
Average Molecular Weight: 125.06
Monoisotopic Molecular Weight: 126.0320046704
InChI Key: QQVDJLLNRSOCEL-UHFFFAOYSA-N
InChI: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
CAS number: 2041-14-7
IUPAC Name:hydrogen (2-azaniumylethyl)phosphonate
Traditional IUPAC Name: ciliatine
SMILES:C(CP([O-])(O)=O)[N+]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassOrganic phosphonic acids and derivatives
Direct Parent Organic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility35.3 mg/mLALOGPS
logP-1.6ALOGPS
logP-3.2ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.25 m3·mol-1ChemAxon
Polarizability10.24 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
External Links:
ResourceLink
ChEBI57418
HMDBHMDB11747
KEGGC03557
MetaboLightsMTBLC57418
PubChem5245507