2-[2-(2-nitrophenyl)ethynyl]pyridine

• ChemBase ID: 177199
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: c1ccc(c(c1)C#Cc1ccccn1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C#Cc1ccccn1
• InChI: InChI=1S/C13H8N2O2/c16-15(17)13-7-2-1-5-11(13)8-9-12-6-3-4-10-14-12/h1-7,10H
• InChIKey: PHVUSNDFFJPQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-nitrophenyl)ethynyl]pyridine
• IUPAC Traditional name: 2-[2-(2-nitrophenyl)ethynyl]pyridine
• Synonyms: 2-[2-(2-Nitrophenyl)ethynyl]pyridine; 1-(2-Pyridyl)-2-(2-nitrobenzyl)alkyne

Database IDs

• CAS Number: 155372-21-7
• PubChem SID: 164233109
• PubChem CID: 2749509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.201115
• LogD (pH = 7.4): 3.20246
• Log P: 3.2024772
• Molar Refractivity: 58.6904 cm^3
• Polarizability: 23.45194 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - P995665

1-(2-Pyridyl)-2-(2-nitrobenzyl)alkyne is used in the efficient synthesis of isatogens and anthranils.

REFERENCES

• Hooper, M., et al.: J. Pharm. Pharmacol., 17, 734 (1965)
• Menton, K., et al.: Eur. J. Pharmacol., 444, 53 (1965)