1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 41593
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(c(=O)n(Cc2c(Cl)cccc2Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1Cn1cccc(c1=O)C(=O)O)Cl
• InChI: InChI=1S/C13H9Cl2NO3/c14-10-4-1-5-11(15)9(10)7-16-6-2-3-8(12(16)17)13(18)19/h1-6H,7H2,(H,18,19)
• InChIKey: RUZABLVUWOYTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(2,6-Dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD00139966
• PubChem SID: 162046356
• PubChem CID: 2764019

CALCULATED PROPERTIES

• Acid pKa: 3.594004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8592021
• LogD (pH = 7.4): -0.584779
• Log P: 2.7603436
• Molar Refractivity: 73.2385 cm^3
• Polarizability: 27.582367 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%