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

• ChemBase ID: 161589
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CC(C(=O)OCC)/N=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C(/N=C/c1ccccc1)C
• InChI: InChI=1S/C12H15NO2/c1-3-15-12(14)10(2)13-9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b13-9+
• InChIKey: LYZBDHZAIXLWRM-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(E)-(phenylmethylidene)amino]propanoate
• IUPAC Traditional name: ethyl 2-[(E)-(phenylmethylidene)amino]propanoate
• Synonyms: N-(Phenylmethylene)alanine Ethyl Ester; 2-(Benzylideneamino)propionic Acid Ethyl Ester; (+/-)-N-(Benzylidene)alanine Ethyl Ester

Database IDs

• CAS Number: 60930-36-1
• PubChem SID: 162255724
• PubChem CID: 4169259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4605136
• LogD (pH = 7.4): 2.4713948
• Log P: 2.4715352
• Molar Refractivity: 59.692 cm^3
• Polarizability: 22.857286 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless to Pale Yellow Liquid