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

• ChemBase ID: 51350
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=C\c1cnccc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C10H11NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h3-8H,2H2,1H3/b6-5+
• InChIKey: PIEQSBWGIODYPE-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(pyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(pyridin-3-yl)prop-2-enoate
• Synonyms: 3-Pyridin-3-ylacrylic Acid Ethyl Ester; Ethyl 3-(3-Pyridyl)acrylate; Ethyl (E)-3-(3-pyridinyl)-2-propenoate

Database IDs

• CAS Number: 28447-17-8; 59607-99-7
• MDL Number: MFCD02177443
• PubChem SID: 162056113
• PubChem CID: 5371888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.579887
• LogD (pH = 7.4): 1.653404
• Log P: 1.6544492
• Molar Refractivity: 50.4207 cm^3
• Polarizability: 19.23063 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil
• Boiling Point: 90 °C @ 0.01 mBar; 90-92°C/1 mm

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%