ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)pyridine-3-carboxylate

• ChemBase ID: 82899
• Molecular Formular: C16H13Br4NO2
• Molecular Mass: 570.89592
• Monoisotopic Mass: 566.76797666
• SMILES: n1cc(cc(c1)C(C(c1ccccc1)(Br)Br)(Br)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)C(C(c1ccccc1)(Br)Br)(Br)Br
• InChI: InChI=1S/C16H13Br4NO2/c1-2-23-14(22)11-8-13(10-21-9-11)16(19,20)15(17,18)12-6-4-3-5-7-12/h3-10H,2H2,1H3
• InChIKey: FNXJVDKCOHKOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)pyridine-3-carboxylate
• Synonyms: ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)nicotinate

Database IDs

• MDL Number: MFCD00205180
• PubChem SID: 162070018
• PubChem CID: 2779269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.541977
• LogD (pH = 7.4): 5.5428295
• Log P: 5.5428405
• Molar Refractivity: 106.0876 cm^3
• Polarizability: 40.484104 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false