pyridin-3-ol

• ChemBase ID: 69499
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: c1c(cccn1)O
• Canonical SMILES: Oc1cccnc1
• InChI: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
• InChIKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-ol
• IUPAC Traditional name: 3-hydroxypyridine; 2-pyridone
• Synonyms: 3-Pyridol; 3-Pyridyl Alcohol; m-Hydroxypyridine; β-Hydroxypyridine; β-Pyridinone; NSC 18470; 2(1H)-Pyridinone; 2(1H)-Pyridone; 1-H-Pyridine-2-one; 1,2 Dihydro-2-oxopyridine; 1H-2-Pyridone; 2-Oxopyridone; 2-Pyridinol; 2-Hydroxypyridine; 2-Pyridone; pyridin-3-ol; 3-Pyridone; 3-Hydroxypyridine; Pyridin-3-ol; 3-Hydroxypyridine; 3-Pyridinol; 3-吡啶酚; 3-吡啶酮; 3-羟基吡啶

Database IDs

• CAS Number: 109-00-2; 142-08-5
• EC Number: 203-637-4
• MDL Number: MFCD00006378
• Beilstein Number: 105699
• PubChem SID: 162035225; 24895705
• PubChem CID: 7971
• CHEBI ID: 16540
• CHEMBL: 662
• Chemspider ID: 8537
• Wikipedia Title: 2-Pyridone

CALCULATED PROPERTIES

• Acid pKa: 9.159575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27916187
• LogD (pH = 7.4): 0.4414845
• Log P: 0.45200807
• Molar Refractivity: 25.882 cm^3
• Polarizability: 10.033961 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Soluble in water,; methanol, acetone
• Apperance: Colourless crystalline solid; Off-White to Pale Beige Solid; yellow to brown crystal
• Melting Point: 107.8 °C (381.0 K); 124-126°C; 125-128 °C(lit.); 125-128°C; 99-100°C
• Boiling Point: 180°C/22mm; 180°C/22mm; 280 °C (553.2 K) decomposition
• Flash Point: 173°C; 173°C(343°F); 210 °C
• Density: 1.37; 1.39 g/cm3, solid
• Absorption Wavelength: 293 nm (ε 5900, H₂O soln)
• pKa: 11.65

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• RTECS: UU7701400; UV1144050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36 R37 R38
• Safety Statements: 26; 26-37; S26 S37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: irritating
• NFPA704:
  

  1

  2
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H5NO

DETAILS

MP Biomedicals - 05214560

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157495

Yellow powder

Sigma Aldrich - H57009

Packaging
25, 100, 500 g in glass bottle
5 kg in fiber drum

REFERENCES

• Quaternization leads to a zwitterionic product which undergoes regio- and stereoselective 1,3-dipolar addition, e.g. with phenyl vinyl sulfone. The product could be converted to 2-ɑ-tropanol: Chem. Lett., 593 (1989):