ethyl 3-ethoxy-3-iminopropanoate

• ChemBase ID: 255676
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(C(=N)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=N)CC(=O)OCC
• InChI: InChI=1S/C7H13NO3/c1-3-10-6(8)5-7(9)11-4-2/h8H,3-5H2,1-2H3
• InChIKey: ZAKAONRTRWRIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-ethoxy-3-iminopropanoate
• IUPAC Traditional name: ethyl 3-ethoxy-3-iminopropanoate
• Synonyms: ethyl 3-ethoxy-3-iminopropanoate

Database IDs

• MDL Number: MFCD00171046
• PubChem SID: 164311586
• PubChem CID: 75346

CALCULATED PROPERTIES

• Acid pKa: 18.369175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25984907
• LogD (pH = 7.4): 0.6161082
• Log P: 0.6538816
• Molar Refractivity: 50.7641 cm^3
• Polarizability: 15.8601465 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%