2-ethyl-5-methylpyridin-3-ol

• ChemBase ID: 167985
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(cnc(c(c1)O)CC)C
• Canonical SMILES: CCc1ncc(cc1O)C
• InChI: InChI=1S/C8H11NO/c1-3-7-8(10)4-6(2)5-9-7/h4-5,10H,3H2,1-2H3
• InChIKey: SMGPBWKBNPCMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-methylpyridin-3-ol
• IUPAC Traditional name: 2-ethyl-5-methylpyridin-3-ol
• Synonyms: 2-Ethyl-6-methyl-3-pyridinol; 2-Ethyl-3-hydroxy-6-methylpyridine; 2-Ethyl-6-methyl-3-hydroxypyridine; Emoxipin; Emoxypin; Emoxypine; Epigid; Epygid; Emoxipine

Database IDs

• CAS Number: 2364-75-2
• PubChem SID: 162262117
• PubChem CID: 57416908

CALCULATED PROPERTIES

• Acid pKa: 9.702239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96837646
• LogD (pH = 7.4): 1.7560412
• Log P: 1.7973355
• Molar Refractivity: 40.1416 cm^3
• Polarizability: 15.403636 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E524000

An antidepressant agent.

REFERENCES

• Mashkovskii, M., et al.: Drugs, 732 (2007)