2-(hydroxymethyl)pyridin-1-ium-1-olate

• ChemBase ID: 170866
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1cccc([n+]1[O-])CO
• Canonical SMILES: OCc1cccc[n+]1[O-]
• InChI: InChI=1S/C6H7NO2/c8-5-6-3-1-2-4-7(6)9/h1-4,8H,5H2
• InChIKey: FNHPXOZSWXLMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(hydroxymethyl)pyridin-1-ium-1-olate
• Synonyms: 2-(Hydroxymethyl)pyridine 1-Oxide; 2-Pyridinemethanol 1-Oxide; 2-Pyridylcarbinol N-Oxide; 2-Pyridylmethanol N-Oxide; 2-Picolyl Alcohol 1-Oxide; 2-(Hydroxymethyl)pyridine N-Oxide

Database IDs

• CAS Number: 10242-36-1
• PubChem SID: 164226776
• PubChem CID: 82488

CALCULATED PROPERTIES

• Acid pKa: 13.907559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8343473
• LogD (pH = 7.4): -0.8343454
• Log P: -0.8343452
• Molar Refractivity: 34.2525 cm^3
• Polarizability: 12.373136 Å^3
• Polar Surface Area: 45.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid