5-methylpyridin-2-ol

• ChemBase ID: 67261
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1(ccc(cn1)C)O
• Canonical SMILES: Oc1ccc(cn1)C
• InChI: InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
• InChIKey: SOHMZGMHXUQHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridin-2-ol
• IUPAC Traditional name: 5-methylpyridin-2-ol
• Synonyms: 5-methylpyridin-2-ol; 5-methyl-2-pyridinol; 2-Hydroxy-5-methylpyridine; 2-Hydroxy-5-methylpyridine; 5-Methylpyridin-2-ol; 5-Methyl-2-oxopyridine; 5-Methyl-2-pyridinol; 5-Methyl-2-pyridone; 5-Methyl-2(1H)-pyridinone; 6-Hydroxy-3-picoline; 2-羟基-5-甲基吡啶

Database IDs

• CAS Number: 91914-06-6; 1003-68-5
• EC Number: 213-713-9; 213-719-9
• MDL Number: MFCD00955788; MFCD03092888
• Beilstein Number: 107074
• PubChem SID: 162032997; 24881443
• PubChem CID: 70482

CALCULATED PROPERTIES

• Acid pKa: 12.136727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5589403
• LogD (pH = 7.4): 1.5598671
• Log P: 1.5598869
• Molar Refractivity: 31.2367 cm^3
• Polarizability: 11.799568 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 180 - 182°C; 181-182°C; 183-187 °C(lit.); 183-187°C
• Hydrophobicity(logP): 1.431

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: 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: 26-36; 26-37
• 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%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - 593427

Packaging
1 g in glass bottle