2-(2H3)methylpyridin-3-ol

• ChemBase ID: 170905
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: n1c(c(ccc1)O)C
• Canonical SMILES: Oc1cccnc1C
• InChI: InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3
• InChIKey: AQSRRZGQRFFFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methylpyridin-3-ol
• IUPAC Traditional name: 2-(^2H₃)methylpyridin-3-ol
• Synonyms: 2-(Methyl-d3)-3-pyridinol; 2-(Methyl-d3)-3-hydroxypyridine; NSC 27506-d3; 3-Hydroxy-2-methylpyridine-d3

Database IDs

• CAS Number: 1185315-05-2
• PubChem SID: 164226815
• PubChem CID: 45785265

CALCULATED PROPERTIES

• Acid pKa: 9.647781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07284893
• LogD (pH = 7.4): 0.55857867
• Log P: 0.58337826
• Molar Refractivity: 30.4735 cm^3
• Polarizability: 11.873988 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948327

Used in the preparation of substituted pyridine and pyrimidine derivatives and their use in treating viral infections.

REFERENCES

• Asada, M., et al.: Bioorg. Med. Chem., 18, 80 (2010)