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

• ChemBase ID: 41596
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(c(=O)n(Cc2cc(Cl)ccc2)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c14-10-4-1-3-9(7-10)8-15-6-2-5-11(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: BYNRGIVNDGYPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 338754-68-0
• MDL Number: MFCD00139984
• PubChem SID: 162046359
• PubChem CID: 2764020

CALCULATED PROPERTIES

• Acid pKa: 3.8264763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47967076
• LogD (pH = 7.4): -1.0937244
• Log P: 2.1562989
• Molar Refractivity: 68.4337 cm^3
• Polarizability: 25.639175 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 188 °C; 187-188.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%