ethyl 2-cyanopyridine-3-carboxylate

• ChemBase ID: 287226
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=C(OCC)c1c(C#N)nccc1
• Canonical SMILES: CCOC(=O)c1cccnc1C#N
• InChI: InChI=1S/C9H8N2O2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2H2,1H3
• InChIKey: KOAWFXMHARNHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyanopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-cyanopyridine-3-carboxylate
• Synonyms: ETHYL 2-CYANOPYRIDINE-3-CARBOXYLATE; Ethyl 2-cyanonicotinate

Database IDs

• CAS Number: 75358-90-6
• PubChem SID: 180672757
• PubChem CID: 12747366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3578043
• LogD (pH = 7.4): 1.3578048
• Log P: 1.3578048
• Molar Refractivity: 46.0246 cm^3
• Polarizability: 17.559042 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%