ethyl (2E)-3-[(5-chloro-2-methoxyphenyl)amino]-2-cyanoprop-2-enoate

• ChemBase ID: 261072
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: C(=C\Nc1cc(ccc1OC)Cl)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(Cl)ccc1OC)/C#N
• InChI: InChI=1S/C13H13ClN2O3/c1-3-19-13(17)9(7-15)8-16-11-6-10(14)4-5-12(11)18-2/h4-6,8,16H,3H2,1-2H3/b9-8+
• InChIKey: DQGQABWXFLURHR-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[(5-chloro-2-methoxyphenyl)amino]-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[(5-chloro-2-methoxyphenyl)amino]-2-cyanoprop-2-enoate
• Synonyms: ethyl (2E)-3-[(5-chloro-2-methoxyphenyl)amino]-2-cyanoprop-2-enoate

Database IDs

• MDL Number: MFCD12912788
• PubChem SID: 164316982
• PubChem CID: 8811176

CALCULATED PROPERTIES

• Acid pKa: 11.346468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3711035
• LogD (pH = 7.4): 2.3710575
• Log P: 2.371104
• Molar Refractivity: 73.0989 cm^3
• Polarizability: 27.324554 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.718

Product Information

• Purity: 95%