6-[(2,6-dimethylpyridin-3-yl)oxy]pyridine-2-carboxylic acid

• ChemBase ID: 62805
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1c(Oc2c(nc(cc2)C)C)cccc1C(=O)O
• Canonical SMILES: Cc1ccc(c(n1)C)Oc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-8-6-7-11(9(2)14-8)18-12-5-3-4-10(15-12)13(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: GXKAKVOTHVBHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,6-dimethylpyridin-3-yl)oxy]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(2,6-dimethylpyridin-3-yl)oxy]pyridine-2-carboxylic acid
• Synonyms: 6-(2,6-Dimethyl-pyridin-3-yloxy)-pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD19691376
• PubChem SID: 162028544
• PubChem CID: 66509647

CALCULATED PROPERTIES

• Acid pKa: 3.573852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1443693
• LogD (pH = 7.4): -1.2185458
• Log P: -0.06805715
• Molar Refractivity: 64.3657 cm^3
• Polarizability: 24.75142 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false