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

• ChemBase ID: 51348
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=C\c1ccncc1)/C(=O)OCC
• 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-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(pyridin-4-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(pyridin-4-yl)prop-2-enoate
• Synonyms: Ethyl (E)-3-(4-pyridinyl)-2-propenoate

Database IDs

• CAS Number: 24489-96-1
• MDL Number: MFCD07778427
• PubChem SID: 162056111
• PubChem CID: 10352231

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

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%