phosphoric acid ethyl 2-aminoacetate

• ChemBase ID: 130944
• Molecular Formular: C4H12NO6P
• Molecular Mass: 201.114941
• Monoisotopic Mass: 201.04022374
• SMILES: CCOC(=O)CN.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.CCOC(=O)CN
• InChI: InChI=1S/C4H9NO2.H3O4P/c1-2-7-4(6)3-5;1-5(2,3)4/h2-3,5H2,1H3;(H3,1,2,3,4)
• InChIKey: PIOOGGOULBRGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid ethyl 2-aminoacetate
• IUPAC Traditional name: amino-acetic acid ethyl ester; phosphoric acid
• Synonyms: Ethyl glycinate phosphate salt; Glycine ethyl ester phosphate salt

Database IDs

• CAS Number: 103192-51-4
• MDL Number: MFCD00056124
• PubChem SID: 162225222
• PubChem CID: 57346306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2299333
• LogD (pH = 7.4): -0.8175299
• Log P: -0.64477354
• Molar Refractivity: 25.5211 cm^3
• Polarizability: 10.418138 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3