1-benzyl-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42314
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(c(=O)n(cc(c1)Cl)Cc1ccccc1)C(=O)O
• Canonical SMILES: Clc1cn(Cc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c14-10-6-11(13(17)18)12(16)15(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)
• InChIKey: HPIOWOMSNUANFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-Benzyl-5-chloro-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD00140288
• PubChem SID: 162047077
• PubChem CID: 2764352

CALCULATED PROPERTIES

• Acid pKa: 3.9919908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54367775
• LogD (pH = 7.4): -1.1027954
• Log P: 2.0608506
• Molar Refractivity: 68.3451 cm^3
• Polarizability: 25.608442 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%