(2,6-dichloropyridin-4-yl)methyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 86422
• Molecular Formular: C12H6Cl4N2O2
• Molecular Mass: 352.00024
• Monoisotopic Mass: 349.91833816
• SMILES: n1c(cc(cc1Cl)C(=O)OCc1cc(nc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(COC(=O)c2cc(Cl)nc(c2)Cl)cc(n1)Cl
• InChI: InChI=1S/C12H6Cl4N2O2/c13-8-1-6(2-9(14)17-8)5-20-12(19)7-3-10(15)18-11(16)4-7/h1-4H,5H2
• InChIKey: QDWPEWPXWHWXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloropyridin-4-yl)methyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: (2,6-dichloropyridin-4-yl)methyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: (2,6-dichloro-4-pyridyl)methyl 2,6-dichloroisonicotinate

Database IDs

• MDL Number: MFCD00177186
• PubChem SID: 162073538
• PubChem CID: 2798851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5627384
• LogD (pH = 7.4): 4.5627384
• Log P: 4.5627384
• Molar Refractivity: 81.8465 cm^3
• Polarizability: 30.522049 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true