ethyl 3-cyano-6-cyclopropylpyridine-2-carboxylate

• ChemBase ID: 51346
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(C(=O)OCC)c(C#N)ccc1C1CC1
• Canonical SMILES: CCOC(=O)c1nc(ccc1C#N)C1CC1
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)11-9(7-13)5-6-10(14-11)8-3-4-8/h5-6,8H,2-4H2,1H3
• InChIKey: FQHVEROZFWIFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-6-cyclopropylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-6-cyclopropylpyridine-2-carboxylate
• Synonyms: Ethyl 3-cyano-6-cyclopropyl-2-pyridinecarboxylate

Database IDs

• MDL Number: MFCD16140350
• PubChem SID: 162056109
• PubChem CID: 50853263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0689712
• LogD (pH = 7.4): 2.0689712
• Log P: 2.0689712
• Molar Refractivity: 58.0153 cm^3
• Polarizability: 22.267681 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46 °C; 44-46°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%