5-chloro-2-phenoxypyridine-3-carboxylic acid

• ChemBase ID: 59285
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: O(c1ncc(cc1C(=O)O)Cl)c1ccccc1
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O)Oc1ccccc1
• InChI: InChI=1S/C12H8ClNO3/c13-8-6-10(12(15)16)11(14-7-8)17-9-4-2-1-3-5-9/h1-7H,(H,15,16)
• InChIKey: QBNAUPCRXCFGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-phenoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-phenoxypyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-phenoxynicotinic acid

Database IDs

• MDL Number: MFCD13176355
• PubChem SID: 162064048
• PubChem CID: 45496163

CALCULATED PROPERTIES

• Acid pKa: 4.394015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9748347
• LogD (pH = 7.4): 0.21933442
• Log P: 3.1119456
• Molar Refractivity: 62.5164 cm^3
• Polarizability: 24.022884 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false