2-(2,3-dimethoxyphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 56265
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c1(c(C(=O)O)cccn1)Oc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)Oc1ncccc1C(=O)O
• InChI: InChI=1S/C14H13NO5/c1-18-10-6-3-7-11(12(10)19-2)20-13-9(14(16)17)5-4-8-15-13/h3-8H,1-2H3,(H,16,17)
• InChIKey: NNJPKEDZLAKOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dimethoxyphenoxy)pyridine-3-carboxylic acid
• Synonyms: 2-(2,3-Dimethoxyphenoxy)nicotinic acid

Database IDs

• MDL Number: MFCD12197757
• PubChem SID: 162061028
• PubChem CID: 46779210

CALCULATED PROPERTIES

• Acid pKa: 4.418027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.077387
• LogD (pH = 7.4): -0.681636
• Log P: 2.1925585
• Molar Refractivity: 70.638 cm^3
• Polarizability: 27.182713 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false