4-ethylpyridine-2-carboxylic acid

• ChemBase ID: 246880
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1nccc(c1)CC)O
• Canonical SMILES: CCc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-2-6-3-4-9-7(5-6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: UQLMTCZJAWIPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00797606
• PubChem SID: 164302790
• PubChem CID: 3596580

CALCULATED PROPERTIES

• Acid pKa: 0.9992899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.055302348
• LogD (pH = 7.4): -0.96847063
• Log P: 0.120148666
• Molar Refractivity: 40.4275 cm^3
• Polarizability: 15.383126 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%