5-ethoxypyridine-2-carboxylic acid

• ChemBase ID: 50312
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(C(=O)O)ccc(c1)OCC
• Canonical SMILES: CCOc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: MIAFDYLZQGBCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-ethoxypyridine-2-carboxylic acid
• Synonyms: 5-Ethoxy-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 98353-08-3
• MDL Number: MFCD13562922
• PubChem SID: 162055075
• PubChem CID: 23145613

CALCULATED PROPERTIES

• Acid pKa: 1.1605057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71810824
• LogD (pH = 7.4): -2.2306175
• Log P: -0.02300006
• Molar Refractivity: 41.9971 cm^3
• Polarizability: 16.177433 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