3-ethoxypyridine-2-carboxylic acid

• ChemBase ID: 286627
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(C(=O)O)ncccc1OCC
• Canonical SMILES: CCOc1cccnc1C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-6-4-3-5-9-7(6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: QTVCNUYGSSNMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3-ethoxypyridine-2-carboxylic acid
• Synonyms: 3-ethoxypyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11878609
• PubChem SID: 180672158
• PubChem CID: 21333204

CALCULATED PROPERTIES

• Acid pKa: 1.2395443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57976735
• LogD (pH = 7.4): -1.9774992
• Log P: -0.3446195
• Molar Refractivity: 41.9971 cm^3
• Polarizability: 16.179583 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%