ethyl (2E)-3-amino-3-[(4-methoxyphenyl)amino]prop-2-enoate hydrochloride

• ChemBase ID: 41607
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: C(=C(\N)/Nc1ccc(cc1)OC)\C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)/C=C(/Nc1ccc(cc1)OC)\N.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-3-17-12(15)8-11(13)14-9-4-6-10(16-2)7-5-9;/h4-8,14H,3,13H2,1-2H3;1H/b11-8+
• InChIKey: SYAALGQYOKATCZ-YGCVIUNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-amino-3-[(4-methoxyphenyl)amino]prop-2-enoate hydrochloride
• IUPAC Traditional name: ethyl (2E)-3-amino-3-[(4-methoxyphenyl)amino]prop-2-enoate hydrochloride
• Synonyms: Ethyl 3-amino-3-(4-methoxyanilino)acrylate hydrochloride

Database IDs

• MDL Number: MFCD00243965
• PubChem SID: 162046370
• PubChem CID: 18526011

CALCULATED PROPERTIES

• Acid pKa: 18.583815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5459863
• LogD (pH = 7.4): 1.5954331
• Log P: 1.5961014
• Molar Refractivity: 76.1765 cm^3
• Polarizability: 24.859661 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%