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

• ChemBase ID: 40919
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1cncc(c1)/C=C(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/c1cccnc1)/C#N
• InChI: InChI=1S/C11H10N2O2/c1-2-15-11(14)10(7-12)6-9-4-3-5-13-8-9/h3-6,8H,2H2,1H3/b10-6+
• InChIKey: BMMBXBIFKMYOLF-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-(pyridin-3-yl)prop-2-enoate; ethyl (2E)-2-cyano-3-(pyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-(pyridin-3-yl)prop-2-enoate; ethyl (2E)-2-cyano-3-(pyridin-3-yl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-(pyridin-3-yl)acrylate; Ethyl 2-cyano-3-(3-pyridinyl)acrylate

Database IDs

• CAS Number: 103011-95-6
• MDL Number: MFCD00564622
• PubChem SID: 162045682
• PubChem CID: 736274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4071814
• LogD (pH = 7.4): 1.4654977
• Log P: 1.4663078
• Molar Refractivity: 55.4743 cm^3
• Polarizability: 20.923782 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 70 °C; 67-70°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%