5-ethylpyridine-2-carboxylic acid

• ChemBase ID: 168722
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cnc(cc1)C(=O)O)CC
• Canonical SMILES: CCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: SHCDHIRSCJOUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-ethylpyridine-2-carboxylic acid
• Synonyms: 5-Ethylpicolinic Acid; 5-Ethyl-2-pyridinecarboxylic Acid; 5-Ethylpyridine-2-carboxylic Acid

Database IDs

• CAS Number: 770-08-1
• PubChem SID: 162262854
• PubChem CID: 120375

CALCULATED PROPERTIES

• Acid pKa: 1.1339185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05139756
• LogD (pH = 7.4): -1.2063202
• Log P: 0.19830851
• Molar Refractivity: 40.4275 cm^3
• Polarizability: 15.384597 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light Tan to Brown Solid
• Melting Point: 94-96°C

Safety Information

• Storage Condition: Refrigerator