2-methylpyridin-3-ol

• ChemBase ID: 68101
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1(c(cccn1)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-methylpyridin-3-ol
• IUPAC Traditional name: 2-methylpyridin-3-ol
• Synonyms: 2-Methyl-3-pyridinol; 2-Methyl-3-pyridinol; 3-Hydroxy-2-methylpyridine; 2-Methyl-3-hydroxylpyridine; 2-Methylpyridin-3-ol; 3-Hydroxy-2-picoline; 3-Hydroxy-2-methylpyridine; 2-Methyl-3-hydroxypyridine; NSC 27506; 2-甲基-3-羟基吡啶; 3-羟基-2-甲基吡啶

Database IDs

• CAS Number: 1121-25-1
• EC Number: 214-327-3
• MDL Number: MFCD00082538
• Beilstein Number: 107937
• PubChem SID: 24856279; 162033833
• PubChem CID: 70719

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: 11.798388 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169°C; 168-169 °C(lit.); 168-169°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - 268534

Packaging
5 g in glass bottle

Toronto Research Chemicals - H948325

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)