3-carbamoyl-1-methylpyridin-1-ium methanesulfonoperoxoate

• ChemBase ID: 174020
• Molecular Formular: C8H12N2O5S
• Molecular Mass: 248.25628
• Monoisotopic Mass: 248.04669249
• SMILES: c1c[n+](cc(c1)C(=O)N)C.CS(=O)(=O)O[O-]
• Canonical SMILES: C[n+]1cccc(c1)C(=O)N.[O-]OS(=O)(=O)C
• InChI: InChI=1S/C7H8N2O.CH4O4S/c1-9-4-2-3-6(5-9)7(8)10;1-6(3,4)5-2/h2-5H,1H3,(H-,8,10);2H,1H3
• InChIKey: AGNOWPKJGLKBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1-methylpyridin-1-ium methanesulfonoperoxoate
• IUPAC Traditional name: 1-methylnicotinamide methanesulfonoperoxoate
• Synonyms: 3-Methyl-2-(1-methyl-2-pyrrolidinyl)pyridine; (+/-)-2-Methylnicotine; 3-(Aminocarbonyl)-1-methylpyridinium Methyl Sulfate; 1-Methyl-nicotinamide Methosulphate

Database IDs

• CAS Number: 64114-31-4; 58971-09-8
• PubChem SID: 164229930
• PubChem CID: 71750476

CALCULATED PROPERTIES

• Acid pKa: 12.235695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.3371544
• LogD (pH = 7.4): -4.337149
• Log P: -4.337155
• Molar Refractivity: 39.1349 cm^3
• Polarizability: 14.284826 Å^3
• Polar Surface Area: 46.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate; Methanol; Water
• Apperance: White Solid; Yellow Oil
• Melting Point: 85-86°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M323238

Used in the selective hydrogenation of pyridinium salts.

Toronto Research Chemicals - M323245

A metabolite of Nicotine.