ethyl 3-cyano-4,6-dimethylpyridine-2-carboxylate

• ChemBase ID: 51003
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c(c(cc(n1)C)C)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C11H12N2O2/c1-4-15-11(14)10-9(6-12)7(2)5-8(3)13-10/h5H,4H2,1-3H3
• InChIKey: URBXZTDLXQERON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-4,6-dimethylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-4,6-dimethylpyridine-2-carboxylate
• Synonyms: Ethyl 3-cyano-4,6-dimethyl-2-pyridinecarboxylate

Database IDs

• MDL Number: MFCD14584824
• PubChem SID: 162055766
• PubChem CID: 50853183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8025919
• LogD (pH = 7.4): 1.8025963
• Log P: 1.8025963
• Molar Refractivity: 55.6573 cm^3
• Polarizability: 21.07818 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%