6-ethyl-2-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 803965
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(c(ccc1CC)C(=O)O)O
• Canonical SMILES: CCc1ccc(c(n1)O)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-5-3-4-6(8(11)12)7(10)9-5/h3-4H,2H2,1H3,(H,9,10)(H,11,12)
• InChIKey: DHKGUYMMSGKXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-ethyl-2-hydroxypyridine-3-carboxylic acid
• Synonyms: 2-HYDROXY-6-ETHYLPYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 179524-36-8

CALCULATED PROPERTIES

• Acid pKa: 3.5203075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19135451
• LogD (pH = 7.4): -1.1902716
• Log P: 2.1859546
• Molar Refractivity: 42.6701 cm^3
• Polarizability: 16.036417 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%