ethyl 2-cyano-2-(pyridin-3-yl)acetate

• ChemBase ID: 813365
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O(C(=O)C(c1cnccc1)C#N)CC
• Canonical SMILES: CCOC(=O)C(c1cccnc1)C#N
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9(6-11)8-4-3-5-12-7-8/h3-5,7,9H,2H2,1H3
• InChIKey: HIUYWGBJSNFGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(pyridin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(pyridin-3-yl)acetate
• Synonyms: ETHYL 2-CYANO-2-PYRIDIN-3-YL-ACETATE

Database IDs

• CAS Number: 39266-24-5

CALCULATED PROPERTIES

• Acid pKa: 17.61732
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6278281
• LogD (pH = 7.4): 0.68781596
• Log P: 0.68865144
• Molar Refractivity: 49.9974 cm^3
• Polarizability: 19.261011 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%