ethyl (2Z)-2-cyano-3-[(4-methylphenyl)amino]prop-2-enoate

• ChemBase ID: 258091
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C(=C\Nc1ccc(cc1)C)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccc(cc1)C)/C#N
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)11(8-14)9-15-12-6-4-10(2)5-7-12/h4-7,9,15H,3H2,1-2H3/b11-9-
• InChIKey: KDMYZZUPYLVGAF-LUAWRHEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-[(4-methylphenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-[(4-methylphenyl)amino]prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-[(4-methylphenyl)amino]acrylate

Database IDs

• MDL Number: MFCD09192134
• PubChem SID: 164314001
• PubChem CID: 5356373

CALCULATED PROPERTIES

• Acid pKa: 13.001012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.438152
• LogD (pH = 7.4): 2.4381511
• Log P: 2.438152
• Molar Refractivity: 66.8721 cm^3
• Polarizability: 24.645336 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.176

Product Information

• Purity: 95%