6-ethoxypyridine-2-carboxylic acid

• ChemBase ID: 83104
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(cccc1OCC)C(=O)O
• Canonical SMILES: CCOc1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-7-5-3-4-6(9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: FKYXIGUDCJRHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-ethoxypyridine-2-carboxylic acid
• Synonyms: 6-Ethoxypicolinic acid; 6-Ethoxypyridine-2-carboxylic acid

Database IDs

• CAS Number: 42955-22-6
• MDL Number: MFCD09414713
• PubChem SID: 162070223
• PubChem CID: 28875507

CALCULATED PROPERTIES

• Acid pKa: 3.7423105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3377768
• LogD (pH = 7.4): -1.7619475
• Log P: 1.5926008
• Molar Refractivity: 42.3106 cm^3
• Polarizability: 16.180485 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon