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

• ChemBase ID: 242686
• Molecular Formular: C14H12ClNO4
• Molecular Mass: 293.70238
• Monoisotopic Mass: 293.04548555
• SMILES: n1(c(C(=O)O)cccc1=O)CCOc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OCCn1c(=O)cccc1C(=O)O
• InChI: InChI=1S/C14H12ClNO4/c15-10-4-1-2-6-12(10)20-9-8-16-11(14(18)19)5-3-7-13(16)17/h1-7H,8-9H2,(H,18,19)
• InChIKey: OGOGZRGZQYJZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22566085
• PubChem SID: 164298596
• PubChem CID: 71757068

CALCULATED PROPERTIES

• Acid pKa: 3.6941283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31177935
• LogD (pH = 7.4): -1.1915708
• Log P: 2.1162589
• Molar Refractivity: 75.6043 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

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.653

Product Information

• Purity: 95%