4-chloro-2-(hydroxymethyl)-3-methylpyridin-1-ium-1-olate

• ChemBase ID: 164455
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1c[n+](c(c(c1Cl)C)CO)[O-]
• Canonical SMILES: OCc1[n+]([O-])ccc(c1C)Cl
• InChI: InChI=1S/C7H8ClNO2/c1-5-6(8)2-3-9(11)7(5)4-10/h2-3,10H,4H2,1H3
• InChIKey: OITWZOHDMBRBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(hydroxymethyl)-3-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-chloro-2-(hydroxymethyl)-3-methylpyridin-1-ium-1-olate
• Synonyms: 4-Chloro-2-(hydroxymethyl)-3-methylpyridine 1-Oxide; 4-Chloro-3-methyl-2-pyridinemethanol 1-Oxide

Database IDs

• PubChem SID: 162258590
• PubChem CID: 71314775

CALCULATED PROPERTIES

• Acid pKa: 13.823106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28311846
• LogD (pH = 7.4): 0.28312066
• Log P: 0.28312084
• Molar Refractivity: 44.0985 cm^3
• Polarizability: 16.073185 Å^3
• Polar Surface Area: 45.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate