methyl 3,4,5,6-tetrachloropyridine-2-carboxylate

• ChemBase ID: 80244
• Molecular Formular: C7H3Cl4NO2
• Molecular Mass: 274.91622
• Monoisotopic Mass: 272.89178906
• SMILES: n1c(c(c(c(c1C(=O)OC)Cl)Cl)Cl)Cl
• Canonical SMILES: COC(=O)c1nc(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C7H3Cl4NO2/c1-14-7(13)5-3(9)2(8)4(10)6(11)12-5/h1H3
• InChIKey: RYIFDLNTADZCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
• Synonyms: methyl 3,4,5,6-tetrachloropyridine-2-carboxylate

Database IDs

• MDL Number: MFCD00184239
• PubChem SID: 162067364
• PubChem CID: 676444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5812566
• LogD (pH = 7.4): 3.5812566
• Log P: 3.5812566
• Molar Refractivity: 55.8349 cm^3
• Polarizability: 21.921803 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true