pyridine-2,4-diol

• ChemBase ID: 13668
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: c1c(nccc1O)O
• Canonical SMILES: Oc1ccnc(c1)O
• InChI: InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
• InChIKey: ZEZJPIDPVXJEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,4-diol
• IUPAC Traditional name: 2,4-dihydroxypyridine
• Synonyms: Pyridine-2,4-diol; 2,4-Pyridinediol; NSC 119859; NSC 37839; 2,4-Dihydroxypyridine; 3-Deazauracil; 2,4-Dihydroxypyridine; 2,4-Pyridinediol; 4-Hydroxy-2-pyridone; 2,4-吡啶二醇; 4-羟基-2-吡啶酮; 2,4-二羟基吡啶

Database IDs

• CAS Number: 626-03-9
• EC Number: 210-924-8
• MDL Number: MFCD00006273
• Beilstein Number: 108533
• PubChem SID: 160976975; 24863634; 24850611
• PubChem CID: 54696004

CALCULATED PROPERTIES

• Acid pKa: 6.5366807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7054158
• LogD (pH = 7.4): -0.12224125
• Log P: 0.74290025
• Molar Refractivity: 28.1764 cm^3
• Polarizability: 10.6748905 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow
• Melting Point: 272-276 °C; 272-276 °C(lit.); 278°C (dec.); ca 267°C(dec); ca 267(dec.)°C; ca 267°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UV1146800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H5NO2

DETAILS

Sigma Aldrich - D4038

Quality
May give hazy solution in 1 N NH4OH

Sigma Aldrich - 176974

Packaging
1, 5 g in glass bottle