2-chloro-5-hydroxypyridin-1-ium-1-olate

• ChemBase ID: 798831
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: [n+]1(c(ccc(c1)O)Cl)[O-]
• Canonical SMILES: Oc1ccc([n+](c1)[O-])Cl
• InChI: InChI=1S/C5H4ClNO2/c6-5-2-1-4(8)3-7(5)9/h1-3,8H
• InChIKey: CKBHOYNUAQHPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-hydroxypyridin-1-ium-1-olate
• IUPAC Traditional name: 2-chloro-5-hydroxypyridin-1-ium-1-olate
• Synonyms: 2-chloro-5-hydroxypyridine 1-oxide

Database IDs

• CAS Number: 727736-64-3

CALCULATED PROPERTIES

• Acid pKa: 6.838793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.009469303
• LogD (pH = 7.4): -0.6044207
• Log P: 0.028493436
• Molar Refractivity: 34.0002 cm^3
• Polarizability: 12.5698185 Å^3
• Polar Surface Area: 47.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%