1-[2-(2-chlorophenoxy)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 242678
• Molecular Formular: C14H12ClNO4
• Molecular Mass: 293.70238
• Monoisotopic Mass: 293.04548555
• SMILES: c1(cn(c(=O)cc1)CCOc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1OCCn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C14H12ClNO4/c15-11-3-1-2-4-12(11)20-8-7-16-9-10(14(18)19)5-6-13(16)17/h1-6,9H,7-8H2,(H,18,19)
• InChIKey: IDRIRUMNBHQSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenoxy)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-chlorophenoxy)ethyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-[2-(2-chlorophenoxy)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22566082
• PubChem SID: 164298588
• PubChem CID: 71757066

CALCULATED PROPERTIES

• Acid pKa: 3.132471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4167753
• LogD (pH = 7.4): -1.5328995
• Log P: 1.9236861
• Molar Refractivity: 74.2982 cm^3
• Polarizability: 28.211601 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.653

Product Information

• Purity: 95%