3-hydroxypyridin-1-ium-1-olate

• ChemBase ID: 78870
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: [n+]1(cc(ccc1)O)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)O
• InChI: InChI=1S/C5H5NO2/c7-5-2-1-3-6(8)4-5/h1-4,7H
• InChIKey: YMEZKRMAPQIBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyridin-1-ium-1-olate
• IUPAC Traditional name: 3-hydroxypyridin-1-ium-1-olate; 3-hydroxypyridine-N-oxide
• Synonyms: 3-Hydroxypyridine-N-oxide; 3-Hydroxypyridinium-1-olate; 3-hydroxypyridine 1-oxide; 3-Pyridinol N-oxide; 3-Hydroxypyridine N-oxide; 3-羟基-N-氧化吡啶; 3-羟基吡啶 N-氧化物

Database IDs

• CAS Number: 6602-28-4
• EC Number: 229-545-4
• MDL Number: MFCD00006200
• PubChem SID: 24847494; 162043633
• PubChem CID: 23069

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.039463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80937904
• LogD (pH = 7.4): -0.89573437
• Log P: -0.80814886
• Molar Refractivity: 29.5715 cm^3
• Polarizability: 10.538141 Å^3
• Polar Surface Area: 45.69 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 190-192 °C(lit.); 190-192°C

Safety Information

• RTECS: UU7719100
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H5NO2

DETAILS

Sigma Aldrich - 122521

Packaging
5, 25 g in glass bottle