ethyl 3-cyanopyridine-2-carboxylate

• ChemBase ID: 43063
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1cnc(c(c1)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncccc1C#N
• InChI: InChI=1S/C9H8N2O2/c1-2-13-9(12)8-7(6-10)4-3-5-11-8/h3-5H,2H2,1H3
• InChIKey: IJGOGRHKQNKOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97316-55-7
• MDL Number: MFCD07368151
• PubChem SID: 162047826
• PubChem CID: 13481491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1578047
• LogD (pH = 7.4): 1.1578048
• Log P: 1.1578048
• Molar Refractivity: 46.0246 cm^3
• Polarizability: 17.560112 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%