5-bromo-1-[(2,4-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42464
• Molecular Formular: C13H8BrCl2NO3
• Molecular Mass: 377.01752
• Monoisotopic Mass: 374.90646048
• SMILES: c1(c(=O)n(cc(c1)Br)Cc1c(cc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1cc(Br)cc(c1=O)C(=O)O
• InChI: InChI=1S/C13H8BrCl2NO3/c14-8-3-10(13(19)20)12(18)17(6-8)5-7-1-2-9(15)4-11(7)16/h1-4,6H,5H2,(H,19,20)
• InChIKey: MANNYILNXOZJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[(2,4-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-[(2,4-dichlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 5-Bromo-1-(2,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD05663811
• PubChem SID: 162047227
• PubChem CID: 2764435

CALCULATED PROPERTIES

• Polarizability: 30.481535 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.0943766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.057806
• LogD (pH = 7.4): -0.028608777
• Log P: 3.4336479
• Molar Refractivity: 80.7727 cm^3

PROPERTIES

Physical Property

• Melting Point: 220 - 223 °C; 220-223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%