5-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43116
• Molecular Formular: C13H8Cl2FNO2
• Molecular Mass: 300.1125232
• Monoisotopic Mass: 298.99161208
• SMILES: n1(c(=O)c(cc(c1)C=O)Cl)Cc1c(F)cccc1Cl
• Canonical SMILES: O=Cc1cc(Cl)c(=O)n(c1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H8Cl2FNO2/c14-10-2-1-3-12(16)9(10)6-17-5-8(7-18)4-11(15)13(17)19/h1-5,7H,6H2
• InChIKey: MBJKIJDANCOFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-6-oxopyridine-3-carbaldehyde
• Synonyms: 5-Chloro-1-(2-chloro-6-fluorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD10758058
• PubChem SID: 162047879
• PubChem CID: 25918925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6489809
• LogD (pH = 7.4): 2.6489809
• Log P: 2.6489809
• Molar Refractivity: 72.4409 cm^3
• Polarizability: 26.820559 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%