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

• ChemBase ID: 41287
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=C(\N)/Nc1ccc(cc1)C)\C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)/C=C(/Nc1ccc(cc1)C)\N.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-3-16-12(15)8-11(13)14-10-6-4-9(2)5-7-10;/h4-8,14H,3,13H2,1-2H3;1H/b11-8+
• InChIKey: LWTZKYGCSJZNDE-YGCVIUNWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00243955
• PubChem SID: 162046050
• PubChem CID: 18525999

CALCULATED PROPERTIES

• Acid pKa: 18.021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2179809
• LogD (pH = 7.4): 2.2665386
• Log P: 2.267194
• Molar Refractivity: 74.7545 cm^3
• Polarizability: 24.094118 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%