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

• ChemBase ID: 41806
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: n1(cc(ccc1=O)C(=O)O)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cn1cc(ccc1=O)C(=O)O)Cl
• InChI: InChI=1S/C13H9Cl2NO3/c14-10-2-1-3-11(15)9(10)7-16-6-8(13(18)19)4-5-12(16)17/h1-6H,7H2,(H,18,19)
• InChIKey: UKVDRRYYMSFVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00139897
• PubChem SID: 162046569
• PubChem CID: 2764117

CALCULATED PROPERTIES

• Acid pKa: 3.1758606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30821878
• LogD (pH = 7.4): -0.84143865
• Log P: 2.6081543
• Molar Refractivity: 73.1634 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: 290 - 292 °C; 290-292°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%