ethyl (2Z)-3-(pyridin-4-yl)prop-2-enoate

• ChemBase ID: 799253
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(OCC)/C=C\c1ccncc1
• Canonical SMILES: CCOC(=O)/C=C\c1ccncc1
• InChI: InChI=1S/C10H11NO2/c1-2-13-10(12)4-3-9-5-7-11-8-6-9/h3-8H,2H2,1H3/b4-3-
• InChIKey: ABZPCWYIRGIXJP-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-(pyridin-4-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-(pyridin-4-yl)prop-2-enoate
• Synonyms: (Z)-ethyl 3-(pyridin-4-yl)acrylate

Database IDs

• CAS Number: 24489-96-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5360177
• LogD (pH = 7.4): 1.6526753
• Log P: 1.6544492
• Molar Refractivity: 50.4207 cm^3
• Polarizability: 19.229458 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%