ethyl (2E)-2-(aminomethylidene)-3-oxobutanoate

• ChemBase ID: 801409
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(OCC)/C(=C/N)/C(=O)C
• Canonical SMILES: CCOC(=O)/C(=C/N)/C(=O)C
• InChI: InChI=1S/C7H11NO3/c1-3-11-7(10)6(4-8)5(2)9/h4H,3,8H2,1-2H3/b6-4+
• InChIKey: MLWLFIJXGJNCQA-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(aminomethylidene)-3-oxobutanoate
• IUPAC Traditional name: ethyl (2E)-2-(aminomethylidene)-3-oxobutanoate
• Synonyms: ETHYL (2E)-2-ACETYL-3-AMINOACRYLATE

CALCULATED PROPERTIES

• Acid pKa: 18.61036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.041742135
• LogD (pH = 7.4): -0.041742135
• Log P: -0.041742135
• Molar Refractivity: 40.0697 cm^3
• Polarizability: 15.411433 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%