5-(2-hydroxyethyl)pyridine-2-carboxylic acid

• ChemBase ID: 288478
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: OCCc1cnc(cc1)C(=O)O
• Canonical SMILES: OCCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c10-4-3-6-1-2-7(8(11)12)9-5-6/h1-2,5,10H,3-4H2,(H,11,12)
• InChIKey: MNXZDYWRLRTGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-hydroxyethyl)pyridine-2-carboxylic acid
• Synonyms: 5-Ethoxypicolinic acid

Database IDs

• CAS Number: 98353-08-3
• MDL Number: MFCD13562922
• PubChem SID: 180674009
• PubChem CID: 71772867

CALCULATED PROPERTIES

• Acid pKa: 1.1044666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3960062
• LogD (pH = 7.4): -2.700293
• Log P: -1.2084324
• Molar Refractivity: 42.3562 cm^3
• Polarizability: 16.04893 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%