ethyl 2-cyano-2-methyl-3-(pyridin-4-yl)propanoate

• ChemBase ID: 240313
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C(C(=O)OCC)(C#N)(Cc1ccncc1)C
• Canonical SMILES: CCOC(=O)C(Cc1ccncc1)(C#N)C
• InChI: InChI=1S/C12H14N2O2/c1-3-16-11(15)12(2,9-13)8-10-4-6-14-7-5-10/h4-7H,3,8H2,1-2H3
• InChIKey: XMLURGUDYJVFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-methyl-3-(pyridin-4-yl)propanoate
• IUPAC Traditional name: ethyl 2-cyano-2-methyl-3-(pyridin-4-yl)propanoate
• Synonyms: ethyl 2-cyano-2-methyl-3-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD22565859
• PubChem SID: 164296223
• PubChem CID: 71756523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5731907
• LogD (pH = 7.4): 1.6875026
• Log P: 1.6892344
• Molar Refractivity: 59.0994 cm^3
• Polarizability: 22.934458 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%