pyridine-2,3-diol

• ChemBase ID: 69677
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: c1(c(cccn1)O)O
• Canonical SMILES: Oc1ncccc1O
• InChI: InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)
• InChIKey: GGOZGYRTNQBSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,3-diol
• IUPAC Traditional name: 2,3-dihydroxypyridine
• Synonyms: 3-Hydroxy-2-pyridone; 2,3-Dihydroxypyridine; 2,3-Pyridinediol; 2,3-Dihydroxypyridine; pyridine-2,3-diol; 2,3-吡啶二醇; 2,3-二羟基吡啶

Database IDs

• CAS Number: 16867-04-2
• EC Number: 240-887-3
• MDL Number: MFCD00006271
• Beilstein Number: 109848
• PubChem SID: 24847492; 24863629; 162035403
• PubChem CID: 28115

CALCULATED PROPERTIES

• Acid pKa: 8.878123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7420408
• LogD (pH = 7.4): 0.72897214
• Log P: 0.74290025
• Molar Refractivity: 28.1764 cm^3
• Polarizability: 10.679251 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brown crystalline powder
• Melting Point: 245 °C (dec.)(lit.); ca 249°C dec.

Safety Information

• Storage Warning: IRRITANT
• RTECS: UV1146700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• 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% (HPLC); 95+%; 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C5H5NO2

DETAILS

Sigma Aldrich - 122505

Packaging
25, 100 g in poly bottle