6-ethylpyridine-2-carboxylic acid

• ChemBase ID: 294331
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CCc1cccc(n1)C(=O)O
• Canonical SMILES: CCc1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-2-6-4-3-5-7(9-6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: PKCFVDRVMFLUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-ethylpyridine-2-carboxylic acid
• Synonyms: 6-Ethylpicolinic acid

Database IDs

• CAS Number: 4080-48-2
• PubChem SID: 180679862
• PubChem CID: 11360564

CALCULATED PROPERTIES

• Acid pKa: 1.0061396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43916246
• LogD (pH = 7.4): -1.4579625
• Log P: -0.35413814
• Molar Refractivity: 40.0037 cm^3
• Polarizability: 15.384932 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%