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

• ChemBase ID: 41286
• Molecular Formular: C11H14Cl2N2O2
• Molecular Mass: 277.14706
• Monoisotopic Mass: 276.04323306
• SMILES: C(=C(\N)/Nc1ccc(Cl)cc1)\C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)/C=C(/Nc1ccc(cc1)Cl)\N.Cl
• InChI: InChI=1S/C11H13ClN2O2.ClH/c1-2-16-11(15)7-10(13)14-9-5-3-8(12)4-6-9;/h3-7,14H,2,13H2,1H3;1H/b10-7+
• InChIKey: UKEDBZDOOFDTTI-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00243954
• PubChem SID: 162046049
• PubChem CID: 18525998

CALCULATED PROPERTIES

• Acid pKa: 17.442478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3125615
• LogD (pH = 7.4): 2.3572173
• Log P: 2.3578174
• Molar Refractivity: 74.5181 cm^3
• Polarizability: 24.21371 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 149 °C; 146-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%