2-ethylpyridine-4-carboxylic acid

• ChemBase ID: 59388
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cnc(cc1C(=O)O)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-2-7-5-6(8(10)11)3-4-9-7/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: YRCQSPCQYCXBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-ethylpyridine-4-carboxylic acid
• Synonyms: 2-Ethylisonicotinic acid

Database IDs

• CAS Number: 3376-96-3
• MDL Number: MFCD09910286
• PubChem SID: 162064151
• PubChem CID: 10125075

CALCULATED PROPERTIES

• Acid pKa: 2.66193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.645271
• LogD (pH = 7.4): -2.0939434
• Log P: 0.7325121
• Molar Refractivity: 40.3757 cm^3
• Polarizability: 15.379249 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false