ethyl 2-[(E)-(phenylmethylidene)amino]acetate

• ChemBase ID: 161597
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: CCOC(=O)C/N=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C/N=C/c1ccccc1
• InChI: InChI=1S/C11H13NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b12-8+
• InChIKey: PRQUMJAKVLLZHP-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(E)-(phenylmethylidene)amino]acetate
• IUPAC Traditional name: ethyl 2-[(E)-(phenylmethylidene)amino]acetate
• Synonyms: N-(Phenylmethylene)glycine Ethyl Ester; Ethyl N-Benzylideneglycinate; NSC 617266; N-Benzylideneglycine Ethyl Ester

Database IDs

• CAS Number: 40682-54-0
• PubChem SID: 162255732
• PubChem CID: 357745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8825285
• LogD (pH = 7.4): 1.9025103
• Log P: 1.9027711
• Molar Refractivity: 55.1981 cm^3
• Polarizability: 21.015528 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Clear Liquid

REFERENCES

• Blommaert, A., et al.: J. Med. Chem., 40, 647 (1997)