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

• ChemBase ID: 164434
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1c(c(c(c([n+]1[O-])CCl)C)OC)C
• Canonical SMILES: COc1c(C)c[n+](c(c1C)CCl)[O-]
• InChI: InChI=1S/C9H12ClNO2/c1-6-5-11(12)8(4-10)7(2)9(6)13-3/h5H,4H2,1-3H3
• InChIKey: LWEDMPDRWLOJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridin-1-ium-1-olate
• Synonyms: 2-Chloromethyl-4-methoxy-3,5-dimethylpyridine 1-Oxide

Database IDs

• CAS Number: 848694-10-0
• PubChem SID: 162258569
• PubChem CID: 21882943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3893886
• LogD (pH = 7.4): 1.3894178
• Log P: 1.3894181
• Molar Refractivity: 53.8491 cm^3
• Polarizability: 19.650265 Å^3
• Polar Surface Area: 34.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Brown Semi-Solid

DETAILS

Toronto Research Chemicals - C369320

Intermediate in the production of the antiulcer agent Omeprazole

REFERENCES

• Roma, G., et al.: J. Med. Chem., 50, 2886 (2007)
• Hoffmann, S., et al.: Toxicol. Lett., 180, 9 (2008)