ethyl 4-(3-cyanopyridin-2-yl)benzoate

• ChemBase ID: 54033
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1cnc(c(c1)C#N)c1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ncccc1C#N
• InChI: InChI=1S/C15H12N2O2/c1-2-19-15(18)12-7-5-11(6-8-12)14-13(10-16)4-3-9-17-14/h3-9H,2H2,1H3
• InChIKey: SEVLKWHXNIQVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-cyanopyridin-2-yl)benzoate
• IUPAC Traditional name: ethyl 4-(3-cyanopyridin-2-yl)benzoate
• Synonyms: 4-(3-Cyano-pyridin-2-yl)-benzoic acid ethyl ester

Database IDs

• MDL Number: MFCD15142822
• PubChem SID: 162058796
• PubChem CID: 56604679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0050182
• LogD (pH = 7.4): 3.00503
• Log P: 3.0050302
• Molar Refractivity: 71.1608 cm^3
• Polarizability: 28.487057 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%