5-(hydroxymethyl)-4-methoxy-2,3-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 170850
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(c([n+](cc(c1OC)CO)[O-])C)C
• Canonical SMILES: COc1c(CO)c[n+](c(c1C)C)[O-]
• InChI: InChI=1S/C9H13NO3/c1-6-7(2)10(12)4-8(5-11)9(6)13-3/h4,11H,5H2,1-3H3
• InChIKey: UGPLRGVWLVUBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-4-methoxy-2,3-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 5-(hydroxymethyl)-4-methoxy-2,3-dimethylpyridin-1-ium-1-olate
• Synonyms: 5-Hydroxymethyl-2,3-dimethyl-4-methoxypyridine N-oxide; 5-Hydroxymethyl-4-methoxy-2,3-dimethylpyridine N-oxide

Database IDs

• CAS Number: 1159977-40-8
• PubChem SID: 164226760
• PubChem CID: 46781831

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.19903587
• Log P: -0.1990349
• Molar Refractivity: 51.0291 cm^3
• Polarizability: 18.431623 Å^3
• Polar Surface Area: 54.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.243411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19910708

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid