ethyl 5-(2-phenylethynyl)pyridine-3-carboxylate

• ChemBase ID: 82868
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n1cc(cc(c1)C#Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)C#Cc1ccccc1
• InChI: InChI=1S/C16H13NO2/c1-2-19-16(18)15-10-14(11-17-12-15)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2H2,1H3
• InChIKey: XYMCXALGLXBQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-phenylethynyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2-phenylethynyl)pyridine-3-carboxylate
• Synonyms: ethyl 5-(2-phenyleth-1-ynyl)nicotinate

Database IDs

• CAS Number: 175203-65-3
• MDL Number: MFCD00173986
• PubChem SID: 162069987
• PubChem CID: 2779231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2369087
• LogD (pH = 7.4): 3.2369275
• Log P: 3.2369277
• Molar Refractivity: 68.5116 cm^3
• Polarizability: 27.85456 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true