ethyl 6-cyanopyridine-2-carboxylate

• ChemBase ID: 289401
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=C(OCC)c1nc(C#N)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(n1)C#N
• InChI: InChI=1S/C9H8N2O2/c1-2-13-9(12)8-5-3-4-7(6-10)11-8/h3-5H,2H2,1H3
• InChIKey: FYOOHRDXEPERKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-cyanopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-cyanopyridine-2-carboxylate
• Synonyms: Ethyl 6-cyanopicolinate

Database IDs

• CAS Number: 97483-79-9
• PubChem SID: 180674932
• PubChem CID: 13415158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5436552
• LogD (pH = 7.4): 1.5436552
• Log P: 1.5436552
• Molar Refractivity: 45.6526 cm^3
• Polarizability: 17.56245 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%