5-chloro-1-[(3-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42319
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: n1(c(=O)c(cc(c1)C(=O)O)Cl)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1cc(cc(c1=O)Cl)C(=O)O
• InChI: InChI=1S/C13H9Cl2NO3/c14-10-3-1-2-8(4-10)6-16-7-9(13(18)19)5-11(15)12(16)17/h1-5,7H,6H2,(H,18,19)
• InChIKey: RZLVKMJJANTOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[(3-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-[(3-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 5-Chloro-1-(3-chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD00140433
• PubChem SID: 162047082
• PubChem CID: 2764356

CALCULATED PROPERTIES

• Polarizability: 27.545778 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.2882178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47086477
• LogD (pH = 7.4): -0.7636744
• Log P: 2.6648953
• Molar Refractivity: 73.1499 cm^3

PROPERTIES

Physical Property

• Melting Point: 229 - 230 °C; 229-230.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%