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

• ChemBase ID: 43555
• Molecular Formular: C13H8BrClFNO2
• Molecular Mass: 344.5635232
• Monoisotopic Mass: 342.9410964
• SMILES: n1(c(=O)c(cc(c1)C=O)Br)Cc1c(Cl)cccc1F
• Canonical SMILES: O=Cc1cc(Br)c(=O)n(c1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H8BrClFNO2/c14-10-4-8(7-18)5-17(13(10)19)6-9-11(15)2-1-3-12(9)16/h1-5,7H,6H2
• InChIKey: YVNJFUXNJXILFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09817442
• PubChem SID: 162048318
• PubChem CID: 24213843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.813689
• LogD (pH = 7.4): 2.813689
• Log P: 2.813689
• Molar Refractivity: 75.2589 cm^3
• Polarizability: 27.801136 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%