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

• ChemBase ID: 51349
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=C\c1ncccc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C10H11NO2/c1-2-13-10(12)7-6-9-5-3-4-8-11-9/h3-8H,2H2,1H3/b7-6+
• InChIKey: KLWMOCBNXFKZOS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70526-11-3
• MDL Number: MFCD16140351
• PubChem SID: 162056112
• PubChem CID: 5371891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8545352
• LogD (pH = 7.4): 1.8876698
• Log P: 1.8881103
• Molar Refractivity: 49.9736 cm^3
• Polarizability: 19.232962 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: Pale Yellow Oil
• Boiling Point: 75 °C @ 0.02 mBar

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%